(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C26H27F3N4O3S — CID 118282325

IUPAC(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc2CN1Cc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C26H27F3N4O3S/c1-16(2)24-23-19(14-33(24)15-21-7-6-20(13-30-21)26(27,28)29)10-18(12-31-23)25(34)32-11-17-4-8-22(9-5-17)37(3,35)36/h4-10,12-13,16,24H,11,14-15H2,1-3H3,(H,32,34)/t24-/m0/s1
InChIKeyOTJCUSJSHCWUEV-DEOSSOPVSA-N
MW532.59 g/mol
LogP4.54
Rot. Bonds7

About (7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 118282325) has the molecular formula C26H27F3N4O3S and a molecular weight of 532.59 g/mol. Its IUPAC name is (7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
PubChem CID118282325
Molecular FormulaC26H27F3N4O3S
Molecular Weight532.59 g/mol
Exact Mass532.18
IUPAC Name(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
SMILESCC(C)[C@H]1c2ncc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc2CN1Cc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C26H27F3N4O3S/c1-16(2)24-23-19(14-33(24)15-21-7-6-20(13-30-21)26(27,28)29)10-18(12-31-23)25(34)32-11-17-4-8-22(9-5-17)37(3,35)36/h4-10,12-13,16,24H,11,14-15H2,1-3H3,(H,32,34)/t24-/m0/s1
InChIKeyOTJCUSJSHCWUEV-DEOSSOPVSA-N
XLogP4.54
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 118282325) is (7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(C)[C@H]1c2ncc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc2CN1Cc1ccc(C(F)(F)F)cn1.
What is the InChIKey of (7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is OTJCUSJSHCWUEV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27F3N4O3S/c1-16(2)24-23-19(14-33(24)15-21-7-6-20(13-30-21)26(27,28)29)10-18(12-31-23)25(34)32-11-17-4-8-22(9-5-17)37(3,35)36/h4-10,12-13,16,24H,11,14-15H2,1-3H3,(H,32,34)/t24-/m0/s1.
What are the key properties of (7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?
(7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(4-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 118282325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).