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5-methyl-N-[(2S)-1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-4-propylthiophene-2-carboxamide

C28H31F3N4O3S — CID 125407810

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-methyl-N-[(2S)-1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-4-propylthiophene-2-carboxamide
SMILESCCCc1cc(C(=O)N[C@@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@H]2CCNC2)sc1C
InChIInChI=1S/C28H31F3N4O3S/c1-3-5-19-14-25(39-17(19)2)27(37)35-24(26(36)34-21-10-11-32-16-21)12-18-8-9-23(33-15-18)20-6-4-7-22(13-20)38-28(29,30)31/h4,6-9,13-15,21,24,32H,3,5,10-12,16H2,1-2H3,(H,34,36)(H,35,37)/t21-,24-/m0/s1
InChIKeyPMTLKNOARSHUJB-URXFXBBRSA-N
MW560.64 g/mol
LogP4.79
Rot. Bonds10

About 5-methyl-N-[(2S)-1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-4-propylthiophene-2-carboxamide

5-methyl-N-[(2S)-1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-4-propylthiophene-2-carboxamide (PubChem CID 125407810) has the molecular formula C28H31F3N4O3S and a molecular weight of 560.64 g/mol. Its IUPAC name is 5-methyl-N-[(2S)-1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-4-propylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(2S)-1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-4-propylthiophene-2-carboxamide
PubChem CID125407810
Molecular FormulaC28H31F3N4O3S
Molecular Weight560.64 g/mol
Exact Mass560.21
IUPAC Name5-methyl-N-[(2S)-1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-4-propylthiophene-2-carboxamide
SMILESCCCc1cc(C(=O)N[C@@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@H]2CCNC2)sc1C
InChIInChI=1S/C28H31F3N4O3S/c1-3-5-19-14-25(39-17(19)2)27(37)35-24(26(36)34-21-10-11-32-16-21)12-18-8-9-23(33-15-18)20-6-4-7-22(13-20)38-28(29,30)31/h4,6-9,13-15,21,24,32H,3,5,10-12,16H2,1-2H3,(H,34,36)(H,35,37)/t21-,24-/m0/s1
InChIKeyPMTLKNOARSHUJB-URXFXBBRSA-N
XLogP4.79
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.64
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-methyl-N-[(2S)-1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-4-propylthiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(2S)-1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-4-propylthiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[(2S)-1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-4-propylthiophene-2-carboxamide (CID 125407810) is 5-methyl-N-[(2S)-1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-4-propylthiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[(2S)-1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-4-propylthiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[(2S)-1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-4-propylthiophene-2-carboxamide is CCCc1cc(C(=O)N[C@@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@H]2CCNC2)sc1C.
What is the InChIKey of 5-methyl-N-[(2S)-1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-4-propylthiophene-2-carboxamide?
The InChIKey is PMTLKNOARSHUJB-URXFXBBRSA-N. The full InChI is InChI=1S/C28H31F3N4O3S/c1-3-5-19-14-25(39-17(19)2)27(37)35-24(26(36)34-21-10-11-32-16-21)12-18-8-9-23(33-15-18)20-6-4-7-22(13-20)38-28(29,30)31/h4,6-9,13-15,21,24,32H,3,5,10-12,16H2,1-2H3,(H,34,36)(H,35,37)/t21-,24-/m0/s1.
What are the key properties of 5-methyl-N-[(2S)-1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-4-propylthiophene-2-carboxamide?
5-methyl-N-[(2S)-1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-4-propylthiophene-2-carboxamide has a molecular weight of 560.64 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(2S)-1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-4-propylthiophene-2-carboxamide is sourced from PubChem (CID 125407810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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