(6S)-5-[[(1R,4R)-3-deuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-6-(1,1-dideuteriopropan-2-yl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-5-[[(1R,4R)-3,3-dideuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-propan-2-yl-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide

C104H128F12N12O16S8 — CID 158817426

IUPAC(6S)-5-[[(1R,4R)-3-deuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-6-(1,1-dideuteriopropan-2-yl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-5-[[(1R,4R)-3,3-dideuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-propan-2-yl-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide
SMILES[2H]C([2H])([2H])C(C)[C@H]1c2sc(C(=O)NCc3ccc(S(=O)(=O)CC)cn3)cc2C(=O)N1CC1CCC(C(F)(F)F)CC1.[2H]C([2H])C(C)[C@H]1c2sc(C(=O)NCc3ccc(S(=O)(=O)CC)cn3)cc2C(=O)N1CC1CCC(C(F)(F)F)CC1.[2H]C1([2H])C[C@H](CN2C(=O)c3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cn4)sc3[C@@H]2C(C)C)CC[C@H]1C(F)(F)F.[2H]C1C[C@H](CN2C(=O)c3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cn4)sc3[C@@H]2C(C)C([2H])([2H])[2H])CC[C@H]1C(F)(F)F
InChIInChI=1S/4C26H32F3N3O4S2/c4*1-4-38(35,36)19-10-9-18(30-13-19)12-31-24(33)21-11-20-23(37-21)22(15(2)3)32(25(20)34)14-16-5-7-17(8-6-16)26(27,28)29/h4*9-11,13,15-17,22H,4-8,12,14H2,1-3H3,(H,31,33)/t2*16?,17?,22-;2*16-,17-,22-/m0000/s1/i2D3;2D2;2D3,7D;7D2/t2*15?,16?,17?,22-;7?,15?,16-,17-,22-;m
InChIKeyIVLBBPGTTNNESW-FZZGAJBESA-N
MW2297.82 g/mol
LogP21.55
Rot. Bonds35

About (6S)-5-[[(1R,4R)-3-deuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-6-(1,1-dideuteriopropan-2-yl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-5-[[(1R,4R)-3,3-dideuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-propan-2-yl-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide

(6S)-5-[[(1R,4R)-3-deuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-6-(1,1-dideuteriopropan-2-yl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-5-[[(1R,4R)-3,3-dideuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-propan-2-yl-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide (PubChem CID 158817426) has the molecular formula C104H128F12N12O16S8 and a molecular weight of 2297.82 g/mol. Its IUPAC name is (6S)-5-[[(1R,4R)-3-deuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-6-(1,1-dideuteriopropan-2-yl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-5-[[(1R,4R)-3,3-dideuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-propan-2-yl-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(6S)-5-[[(1R,4R)-3-deuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-6-(1,1-dideuteriopropan-2-yl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-5-[[(1R,4R)-3,3-dideuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-propan-2-yl-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide
PubChem CID158817426
Molecular FormulaC104H128F12N12O16S8
Molecular Weight2297.82 g/mol
Exact Mass2295.78
IUPAC Name(6S)-5-[[(1R,4R)-3-deuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-6-(1,1-dideuteriopropan-2-yl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-5-[[(1R,4R)-3,3-dideuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-propan-2-yl-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide
SMILES[2H]C([2H])([2H])C(C)[C@H]1c2sc(C(=O)NCc3ccc(S(=O)(=O)CC)cn3)cc2C(=O)N1CC1CCC(C(F)(F)F)CC1.[2H]C([2H])C(C)[C@H]1c2sc(C(=O)NCc3ccc(S(=O)(=O)CC)cn3)cc2C(=O)N1CC1CCC(C(F)(F)F)CC1.[2H]C1([2H])C[C@H](CN2C(=O)c3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cn4)sc3[C@@H]2C(C)C)CC[C@H]1C(F)(F)F.[2H]C1C[C@H](CN2C(=O)c3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cn4)sc3[C@@H]2C(C)C([2H])([2H])[2H])CC[C@H]1C(F)(F)F
InChIInChI=1S/4C26H32F3N3O4S2/c4*1-4-38(35,36)19-10-9-18(30-13-19)12-31-24(33)21-11-20-23(37-21)22(15(2)3)32(25(20)34)14-16-5-7-17(8-6-16)26(27,28)29/h4*9-11,13,15-17,22H,4-8,12,14H2,1-3H3,(H,31,33)/t2*16?,17?,22-;2*16-,17-,22-/m0000/s1/i2D3;2D2;2D3,7D;7D2/t2*15?,16?,17?,22-;7?,15?,16-,17-,22-;m
InChIKeyIVLBBPGTTNNESW-FZZGAJBESA-N
XLogP21.55
TPSA385.76 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002297.82
LogP ≤ 521.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze (6S)-5-[[(1R,4R)-3-deuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-6-(1,1-dideuteriopropan-2-yl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-5-[[(1R,4R)-3,3-dideuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-propan-2-yl-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[(4-methylcyclohexyl)methyl]-4-oxo-6-propan-2-yl-6H-thieno[2,3-c]pyrrole-2-carboxamide
CID 167702195
(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-prop-1-en-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide
CID 146657260
(6S)-N-[[5-(ethylsulfonimidoyl)-2-pyridinyl]methyl]-6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 154602971
(6R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[(4-methylphenyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 167688962
(6R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrofuro[2,3-c]pyrrole-2-carboxamide
CID 167702196
(6S)-N-[[5-(ethylsulfonimidoyl)-2-pyridinyl]methyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[[5-(ethylsulfonimidoyl)-2-pyridinyl]methyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[[5-(ethylsulfonimidoyl)-2-pyridinyl]methyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[(4-methylcyclohexyl)methyl]-6-propan-2-yl-4,6-dihydrofuro[2,3-c]pyrrole-2-carboxamide;N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[(4-methylphenyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide;(6R)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[(4-methylphenyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[(4-methylphenyl)methyl]-6-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 167688960
(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-2-[(4-methylcyclohexyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
CID 121308108
(1S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-2-[[6-(trifluoromethyl)oxan-3-yl]methyl]-1,3-dihydroisoindole-5-carboxamide
CID 121303620
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282308
(1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
CID 121309079
(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;tris((7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide);methane;4-methylcyclohexane-1-carbaldehyde;hydrobromide
CID 165026960
(7S)-N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 158460635

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[[(1R,4R)-3-deuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-6-(1,1-dideuteriopropan-2-yl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-5-[[(1R,4R)-3,3-dideuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-propan-2-yl-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (6S)-5-[[(1R,4R)-3-deuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-6-(1,1-dideuteriopropan-2-yl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-5-[[(1R,4R)-3,3-dideuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-propan-2-yl-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide (CID 158817426) is (6S)-5-[[(1R,4R)-3-deuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-6-(1,1-dideuteriopropan-2-yl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-5-[[(1R,4R)-3,3-dideuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-propan-2-yl-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (6S)-5-[[(1R,4R)-3-deuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-6-(1,1-dideuteriopropan-2-yl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-5-[[(1R,4R)-3,3-dideuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-propan-2-yl-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (6S)-5-[[(1R,4R)-3-deuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-6-(1,1-dideuteriopropan-2-yl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-5-[[(1R,4R)-3,3-dideuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-propan-2-yl-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide is [2H]C([2H])([2H])C(C)[C@H]1c2sc(C(=O)NCc3ccc(S(=O)(=O)CC)cn3)cc2C(=O)N1CC1CCC(C(F)(F)F)CC1.[2H]C([2H])C(C)[C@H]1c2sc(C(=O)NCc3ccc(S(=O)(=O)CC)cn3)cc2C(=O)N1CC1CCC(C(F)(F)F)CC1.[2H]C1([2H])C[C@H](CN2C(=O)c3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cn4)sc3[C@@H]2C(C)C)CC[C@H]1C(F)(F)F.[2H]C1C[C@H](CN2C(=O)c3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cn4)sc3[C@@H]2C(C)C([2H])([2H])[2H])CC[C@H]1C(F)(F)F.
What is the InChIKey of (6S)-5-[[(1R,4R)-3-deuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-6-(1,1-dideuteriopropan-2-yl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-5-[[(1R,4R)-3,3-dideuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-propan-2-yl-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide?
The InChIKey is IVLBBPGTTNNESW-FZZGAJBESA-N. The full InChI is InChI=1S/4C26H32F3N3O4S2/c4*1-4-38(35,36)19-10-9-18(30-13-19)12-31-24(33)21-11-20-23(37-21)22(15(2)3)32(25(20)34)14-16-5-7-17(8-6-16)26(27,28)29/h4*9-11,13,15-17,22H,4-8,12,14H2,1-3H3,(H,31,33)/t2*16?,17?,22-;2*16-,17-,22-/m0000/s1/i2D3;2D2;2D3,7D;7D2/t2*15?,16?,17?,22-;7?,15?,16-,17-,22-;m.
What are the key properties of (6S)-5-[[(1R,4R)-3-deuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-6-(1,1-dideuteriopropan-2-yl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-5-[[(1R,4R)-3,3-dideuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-propan-2-yl-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide?
(6S)-5-[[(1R,4R)-3-deuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-6-(1,1-dideuteriopropan-2-yl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-5-[[(1R,4R)-3,3-dideuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-propan-2-yl-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide has a molecular weight of 2297.82 g/mol, XLogP of 21.55, 35 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[[(1R,4R)-3-deuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-6-(1,1-dideuteriopropan-2-yl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-5-[[(1R,4R)-3,3-dideuterio-4-(trifluoromethyl)cyclohexyl]methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-propan-2-yl-6H-thieno[2,3-c]pyrrole-2-carboxamide;(6S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-oxo-6-(1,1,1-trideuteriopropan-2-yl)-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-6H-thieno[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 158817426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).