N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

C30H35F4N7O2 — CID 164851359

IUPACN-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC1CN(c2cc(F)c(-c3ccc(N4CCN(C)CC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C30H35F4N7O2/c1-19-17-41(12-9-38(19)3)26-15-24(31)21(20-5-6-27(35-16-20)40-10-7-37(2)8-11-40)13-25(26)36-29(43)22-18-39(4)28(42)14-23(22)30(32,33)34/h5-6,13-16,18-19H,7-12,17H2,1-4H3,(H,36,43)
InChIKeyVWDUQBBEOGKQCJ-UHFFFAOYSA-N
MW601.65 g/mol
LogP3.75
Rot. Bonds5

About N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 164851359) has the molecular formula C30H35F4N7O2 and a molecular weight of 601.65 g/mol. Its IUPAC name is N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID164851359
Molecular FormulaC30H35F4N7O2
Molecular Weight601.65 g/mol
Exact Mass601.28
IUPAC NameN-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC1CN(c2cc(F)c(-c3ccc(N4CCN(C)CC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C30H35F4N7O2/c1-19-17-41(12-9-38(19)3)26-15-24(31)21(20-5-6-27(35-16-20)40-10-7-37(2)8-11-40)13-25(26)36-29(43)22-18-39(4)28(42)14-23(22)30(32,33)34/h5-6,13-16,18-19H,7-12,17H2,1-4H3,(H,36,43)
InChIKeyVWDUQBBEOGKQCJ-UHFFFAOYSA-N
XLogP3.75
TPSA76.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.65
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-(3-Fluoro-4-((2-((4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)amino)phenyl)pyridin-2-yl)cyclopropanecarboxamide
CID 73438493
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541704
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8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one
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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 164851359) is N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is CC1CN(c2cc(F)c(-c3ccc(N4CCN(C)CC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CCN1C.
What is the InChIKey of N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is VWDUQBBEOGKQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F4N7O2/c1-19-17-41(12-9-38(19)3)26-15-24(31)21(20-5-6-27(35-16-20)40-10-7-37(2)8-11-40)13-25(26)36-29(43)22-18-39(4)28(42)14-23(22)30(32,33)34/h5-6,13-16,18-19H,7-12,17H2,1-4H3,(H,36,43).
What are the key properties of N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 601.65 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 164851359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).