N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

C31H37F4N7O3 — CID 137377157

IUPACN-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCC(C)(O)CC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H37F4N7O3/c1-18-15-42(16-19(2)40(18)5)26-12-24(32)21(20-13-36-29(37-14-20)41-8-6-30(3,45)7-9-41)10-25(26)38-28(44)22-17-39(4)27(43)11-23(22)31(33,34)35/h10-14,17-19,45H,6-9,15-16H2,1-5H3,(H,38,44)/t18-,19+
InChIKeyWSMLVDYZBINLDJ-KDURUIRLSA-N
MW631.68 g/mol
LogP4.13
Rot. Bonds5

About N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 137377157) has the molecular formula C31H37F4N7O3 and a molecular weight of 631.68 g/mol. Its IUPAC name is N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID137377157
Molecular FormulaC31H37F4N7O3
Molecular Weight631.68 g/mol
Exact Mass631.29
IUPAC NameN-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCC(C)(O)CC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H37F4N7O3/c1-18-15-42(16-19(2)40(18)5)26-12-24(32)21(20-13-36-29(37-14-20)41-8-6-30(3,45)7-9-41)10-25(26)38-28(44)22-17-39(4)27(43)11-23(22)31(33,34)35/h10-14,17-19,45H,6-9,15-16H2,1-5H3,(H,38,44)/t18-,19+
InChIKeyWSMLVDYZBINLDJ-KDURUIRLSA-N
XLogP4.13
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.68
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 137377157) is N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCC(C)(O)CC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is WSMLVDYZBINLDJ-KDURUIRLSA-N. The full InChI is InChI=1S/C31H37F4N7O3/c1-18-15-42(16-19(2)40(18)5)26-12-24(32)21(20-13-36-29(37-14-20)41-8-6-30(3,45)7-9-41)10-25(26)38-28(44)22-17-39(4)27(43)11-23(22)31(33,34)35/h10-14,17-19,45H,6-9,15-16H2,1-5H3,(H,38,44)/t18-,19+.
What are the key properties of N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 631.68 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 137377157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).