N-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C29H32ClF4N5O3 — CID 137376852

IUPACN-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC(C)COc1ncc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cc1Cl
InChIInChI=1S/C29H32ClF4N5O3/c1-15(2)14-42-28-22(30)6-18(10-36-28)19-7-24(25(9-23(19)31)39-12-16(3)38(5)17(4)13-39)37-27(41)20-11-35-26(40)8-21(20)29(32,33)34/h6-11,15-17H,12-14H2,1-5H3,(H,35,40)(H,37,41)/t16-,17+
InChIKeyJJPSHYJTNCXTLD-CALCHBBNSA-N
MW610.05 g/mol
LogP6.06
Rot. Bonds7

About N-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 137376852) has the molecular formula C29H32ClF4N5O3 and a molecular weight of 610.05 g/mol. Its IUPAC name is N-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID137376852
Molecular FormulaC29H32ClF4N5O3
Molecular Weight610.05 g/mol
Exact Mass609.21
IUPAC NameN-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC(C)COc1ncc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cc1Cl
InChIInChI=1S/C29H32ClF4N5O3/c1-15(2)14-42-28-22(30)6-18(10-36-28)19-7-24(25(9-23(19)31)39-12-16(3)38(5)17(4)13-39)37-27(41)20-11-35-26(40)8-21(20)29(32,33)34/h6-11,15-17H,12-14H2,1-5H3,(H,35,40)(H,37,41)/t16-,17+
InChIKeyJJPSHYJTNCXTLD-CALCHBBNSA-N
XLogP6.06
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.05
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide with MolForge

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Related Compounds

N-[5-[2-(dimethylamino)pyrimidin-5-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542495
N-[4-fluoro-5-(5-methyl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137376809
N-[5-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542053
N-[4-fluoro-5-(6-pyrrolidin-1-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541722
N-[4-fluoro-5-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542426
N-[5-(5-cyano-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137377019
N-[5-[5-cyano-6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541853
N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542377
N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137377027
4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid
CID 145360045
N-[4-fluoro-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137377058
N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137377246

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 137376852) is N-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC(C)COc1ncc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cc1Cl.
What is the InChIKey of N-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is JJPSHYJTNCXTLD-CALCHBBNSA-N. The full InChI is InChI=1S/C29H32ClF4N5O3/c1-15(2)14-42-28-22(30)6-18(10-36-28)19-7-24(25(9-23(19)31)39-12-16(3)38(5)17(4)13-39)37-27(41)20-11-35-26(40)8-21(20)29(32,33)34/h6-11,15-17H,12-14H2,1-5H3,(H,35,40)(H,37,41)/t16-,17+.
What are the key properties of N-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 610.05 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 137376852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).