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

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

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Related Compounds

N-{6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}-2-thiophenecarboxamide
CID 2814188
5-Methyl-N-[(2R)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]pyridin-3-yl]propan-2-yl]-4-propylthiophene-2-carboxamide
CID 91885438
4-(3-methoxybenzoyl)-N-(2-thienylmethyl)-1H-pyrrole-2-carboxamide
CID 1485201
N-[(Z)-3-(4-methoxyanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]thiophene-2-carboxamide
CID 1919175
N-Cyclopentyl-2-[(2-methoxy-benzyl)-(2-thiophen-2-yl-acetyl)-amino]-2-pyridin-4-yl-acetamide
CID 3202578
N-Cyclopentyl-2-(3-methoxy-phenyl)-2-[pyridin-3-ylmethyl-(2-thiophen-2-yl-acetyl)-amino]-acetamide
CID 3202684
then-2-oyl-Gly-DL-N(Ph(4-OMe))Gly(pyrid-3-yl)-NHcPent
CID 3211135
3-(3-methoxyphenyl)-1-methyl-N-(pyridin-2-ylmethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 3240479
4-(4-methoxybenzoyl)-N-(2-thienylmethyl)-1H-pyrrole-2-carboxamide
CID 3533224
N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide
CID 3943571
N-hydroxy-5-(5-((2-methoxyphenethylamino)methyl)pyridin-2-yl)thiophene-2-carboxamide
CID 44418244
7-(4-fluoro-2-methoxyphenyl)-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-4-one
CID 56677280

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).