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

C29H32F4N6O2 — CID 137377503

IUPACN-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2cc(F)c(-c3ccc(NC4CCCCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H32F4N6O2/c1-38-9-11-39(12-10-38)25-15-23(30)20(18-7-8-26(34-16-18)36-19-5-3-2-4-6-19)13-24(25)37-28(41)21-17-35-27(40)14-22(21)29(31,32)33/h7-8,13-17,19H,2-6,9-12H2,1H3,(H,34,36)(H,35,40)(H,37,41)
InChIKeyKCOMOZYHSDZIRW-UHFFFAOYSA-N
MW572.61 g/mol
LogP5.34
Rot. Bonds6

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

N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 137377503) has the molecular formula C29H32F4N6O2 and a molecular weight of 572.61 g/mol. Its IUPAC name is N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID137377503
Molecular FormulaC29H32F4N6O2
Molecular Weight572.61 g/mol
Exact Mass572.25
IUPAC NameN-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2cc(F)c(-c3ccc(NC4CCCCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H32F4N6O2/c1-38-9-11-39(12-10-38)25-15-23(30)20(18-7-8-26(34-16-18)36-19-5-3-2-4-6-19)13-24(25)37-28(41)21-17-35-27(40)14-22(21)29(31,32)33/h7-8,13-17,19H,2-6,9-12H2,1H3,(H,34,36)(H,35,40)(H,37,41)
InChIKeyKCOMOZYHSDZIRW-UHFFFAOYSA-N
XLogP5.34
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 137377503) is N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CN1CCN(c2cc(F)c(-c3ccc(NC4CCCCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is KCOMOZYHSDZIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N6O2/c1-38-9-11-39(12-10-38)25-15-23(30)20(18-7-8-26(34-16-18)36-19-5-3-2-4-6-19)13-24(25)37-28(41)21-17-35-27(40)14-22(21)29(31,32)33/h7-8,13-17,19H,2-6,9-12H2,1H3,(H,34,36)(H,35,40)(H,37,41).
What are the key properties of N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 572.61 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 137377503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).