N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide

C27H29F3N6O3 — CID 138551533

IUPACN-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(-c2cc(NC(=O)c3cn(C)c(=O)cc3C(F)F)c(N3CCN(C)[C@@H](C)C3)cc2F)cn1
InChIInChI=1S/C27H29F3N6O3/c1-15-13-36(8-7-34(15)3)23-11-21(28)18(17-5-6-24(31-12-17)32-16(2)37)9-22(23)33-27(39)20-14-35(4)25(38)10-19(20)26(29)30/h5-6,9-12,14-15,26H,7-8,13H2,1-4H3,(H,33,39)(H,31,32,37)/t15-/m0/s1
InChIKeyUOYZNLPMXQNDOB-HNNXBMFYSA-N
MW542.56 g/mol
LogP3.88
Rot. Bonds6

About N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide

N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 138551533) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID138551533
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC NameN-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(-c2cc(NC(=O)c3cn(C)c(=O)cc3C(F)F)c(N3CCN(C)[C@@H](C)C3)cc2F)cn1
InChIInChI=1S/C27H29F3N6O3/c1-15-13-36(8-7-34(15)3)23-11-21(28)18(17-5-6-24(31-12-17)32-16(2)37)9-22(23)33-27(39)20-14-35(4)25(38)10-19(20)26(29)30/h5-6,9-12,14-15,26H,7-8,13H2,1-4H3,(H,33,39)(H,31,32,37)/t15-/m0/s1
InChIKeyUOYZNLPMXQNDOB-HNNXBMFYSA-N
XLogP3.88
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide (CID 138551533) is N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide is CC(=O)Nc1ccc(-c2cc(NC(=O)c3cn(C)c(=O)cc3C(F)F)c(N3CCN(C)[C@@H](C)C3)cc2F)cn1.
What is the InChIKey of N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is UOYZNLPMXQNDOB-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-15-13-36(8-7-34(15)3)23-11-21(28)18(17-5-6-24(31-12-17)32-16(2)37)9-22(23)33-27(39)20-14-35(4)25(38)10-19(20)26(29)30/h5-6,9-12,14-15,26H,7-8,13H2,1-4H3,(H,33,39)(H,31,32,37)/t15-/m0/s1.
What are the key properties of N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?
N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 542.56 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 138551533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).