N-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide

C24H30ClFN4O2 — CID 118541370

IUPACN-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide
SMILESCCCC(=O)N1CCN(Cc2cc(Cl)cc(NC(=O)c3cnc(C)c(F)c3)c2C)C[C@@H]1C
InChIInChI=1S/C24H30ClFN4O2/c1-5-6-23(31)30-8-7-29(13-15(30)2)14-19-9-20(25)11-22(16(19)3)28-24(32)18-10-21(26)17(4)27-12-18/h9-12,15H,5-8,13-14H2,1-4H3,(H,28,32)/t15-/m0/s1
InChIKeyRTDYDXFJLKEJIZ-HNNXBMFYSA-N
MW460.98 g/mol
LogP4.58
Rot. Bonds6

About N-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide

N-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide (PubChem CID 118541370) has the molecular formula C24H30ClFN4O2 and a molecular weight of 460.98 g/mol. Its IUPAC name is N-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide
PubChem CID118541370
Molecular FormulaC24H30ClFN4O2
Molecular Weight460.98 g/mol
Exact Mass460.20
IUPAC NameN-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide
SMILESCCCC(=O)N1CCN(Cc2cc(Cl)cc(NC(=O)c3cnc(C)c(F)c3)c2C)C[C@@H]1C
InChIInChI=1S/C24H30ClFN4O2/c1-5-6-23(31)30-8-7-29(13-15(30)2)14-19-9-20(25)11-22(16(19)3)28-24(32)18-10-21(26)17(4)27-12-18/h9-12,15H,5-8,13-14H2,1-4H3,(H,28,32)/t15-/m0/s1
InChIKeyRTDYDXFJLKEJIZ-HNNXBMFYSA-N
XLogP4.58
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-5-fluoro-6-methylpyridine-3-carboxamide
CID 118541233
N-[5-cyano-3-[[4-(2-cyclopropylacetyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide
CID 130201686
1-[(2S)-4-[[3-[2-(5-chloro-6-methyl-3-pyridinyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]methyl]-2-methylpiperazin-1-yl]butan-1-one
CID 160994862
5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 130201719
5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
CID 118542577
tert-butyl (2S)-4-[[5-chloro-3-[(6-cyanopyridine-3-carbonyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 126744740
(2S)-4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide
CID 118542405
4-[[5-chloro-2-methyl-3-[(6-methylpyridine-3-carbonyl)amino]phenyl]methyl]-N-(cyclopropylmethyl)-2-methylpiperazine-1-carboxamide
CID 129072146
tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 118542551
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide
CID 118550190
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide
CID 147091217
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide
CID 118550168

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide (CID 118541370) is N-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide is CCCC(=O)N1CCN(Cc2cc(Cl)cc(NC(=O)c3cnc(C)c(F)c3)c2C)C[C@@H]1C.
What is the InChIKey of N-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide?
The InChIKey is RTDYDXFJLKEJIZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H30ClFN4O2/c1-5-6-23(31)30-8-7-29(13-15(30)2)14-19-9-20(25)11-22(16(19)3)28-24(32)18-10-21(26)17(4)27-12-18/h9-12,15H,5-8,13-14H2,1-4H3,(H,28,32)/t15-/m0/s1.
What are the key properties of N-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide?
N-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide has a molecular weight of 460.98 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-4-butanoyl-3-methylpiperazin-1-yl]methyl]-5-chloro-2-methylphenyl]-5-fluoro-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 118541370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).