5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide

C27H32F4N6O2 — CID 170948574

IUPAC5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide
SMILESCn1cnnc1CC(C)(C)c1cccc(NC(=O)c2cc(CN3CC[C@H](F)C3)cn(CCC(F)(F)F)c2=O)c1
InChIInChI=1S/C27H32F4N6O2/c1-26(2,13-23-34-32-17-35(23)3)19-5-4-6-21(12-19)33-24(38)22-11-18(14-36-9-7-20(28)16-36)15-37(25(22)39)10-8-27(29,30)31/h4-6,11-12,15,17,20H,7-10,13-14,16H2,1-3H3,(H,33,38)/t20-/m0/s1
InChIKeyVNPHCNOCDNXFEN-FQEVSTJZSA-N
MW548.59 g/mol
LogP4.25
Rot. Bonds9

About 5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide

5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide (PubChem CID 170948574) has the molecular formula C27H32F4N6O2 and a molecular weight of 548.59 g/mol. Its IUPAC name is 5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide
PubChem CID170948574
Molecular FormulaC27H32F4N6O2
Molecular Weight548.59 g/mol
Exact Mass548.25
IUPAC Name5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide
SMILESCn1cnnc1CC(C)(C)c1cccc(NC(=O)c2cc(CN3CC[C@H](F)C3)cn(CCC(F)(F)F)c2=O)c1
InChIInChI=1S/C27H32F4N6O2/c1-26(2,13-23-34-32-17-35(23)3)19-5-4-6-21(12-19)33-24(38)22-11-18(14-36-9-7-20(28)16-36)15-37(25(22)39)10-8-27(29,30)31/h4-6,11-12,15,17,20H,7-10,13-14,16H2,1-3H3,(H,33,38)/t20-/m0/s1
InChIKeyVNPHCNOCDNXFEN-FQEVSTJZSA-N
XLogP4.25
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide?
The IUPAC name of 5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide (CID 170948574) is 5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide is Cn1cnnc1CC(C)(C)c1cccc(NC(=O)c2cc(CN3CC[C@H](F)C3)cn(CCC(F)(F)F)c2=O)c1.
What is the InChIKey of 5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide?
The InChIKey is VNPHCNOCDNXFEN-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32F4N6O2/c1-26(2,13-23-34-32-17-35(23)3)19-5-4-6-21(12-19)33-24(38)22-11-18(14-36-9-7-20(28)16-36)15-37(25(22)39)10-8-27(29,30)31/h4-6,11-12,15,17,20H,7-10,13-14,16H2,1-3H3,(H,33,38)/t20-/m0/s1.
What are the key properties of 5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide?
5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-1-(3,3,3-trifluoropropyl)pyridine-3-carboxamide is sourced from PubChem (CID 170948574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).