4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]phenyl]-6-oxo-3H-pyridine-3-carboxamide

C29H33F3N6O3 — CID 164608123

IUPAC4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]phenyl]-6-oxo-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2ccc(-c3cc(NC(=O)C4C=NC(=O)C=C4C(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)cn2)CCO1
InChIInChI=1S/C29H33F3N6O3/c1-17-15-37(7-6-36(17)3)25-12-23(30)20(19-4-5-26(33-13-19)38-8-9-41-18(2)16-38)10-24(25)35-29(40)22-14-34-27(39)11-21(22)28(31)32/h4-5,10-14,17-18,22,28H,6-9,15-16H2,1-3H3,(H,35,40)/t17-,18+,22?/m0/s1
InChIKeyJDDNPIMCZCQMCH-WQFBUZOZSA-N
MW570.62 g/mol
LogP3.61
Rot. Bonds6

About 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]phenyl]-6-oxo-3H-pyridine-3-carboxamide

4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]phenyl]-6-oxo-3H-pyridine-3-carboxamide (PubChem CID 164608123) has the molecular formula C29H33F3N6O3 and a molecular weight of 570.62 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]phenyl]-6-oxo-3H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]phenyl]-6-oxo-3H-pyridine-3-carboxamide
PubChem CID164608123
Molecular FormulaC29H33F3N6O3
Molecular Weight570.62 g/mol
Exact Mass570.26
IUPAC Name4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]phenyl]-6-oxo-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2ccc(-c3cc(NC(=O)C4C=NC(=O)C=C4C(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)cn2)CCO1
InChIInChI=1S/C29H33F3N6O3/c1-17-15-37(7-6-36(17)3)25-12-23(30)20(19-4-5-26(33-13-19)38-8-9-41-18(2)16-38)10-24(25)35-29(40)22-14-34-27(39)11-21(22)28(31)32/h4-5,10-14,17-18,22,28H,6-9,15-16H2,1-3H3,(H,35,40)/t17-,18+,22?/m0/s1
InChIKeyJDDNPIMCZCQMCH-WQFBUZOZSA-N
XLogP3.61
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]phenyl]-6-oxo-3H-pyridine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]phenyl]-6-oxo-3H-pyridine-3-carboxamide?
The IUPAC name of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]phenyl]-6-oxo-3H-pyridine-3-carboxamide (CID 164608123) is 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]phenyl]-6-oxo-3H-pyridine-3-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]phenyl]-6-oxo-3H-pyridine-3-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]phenyl]-6-oxo-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2ccc(-c3cc(NC(=O)C4C=NC(=O)C=C4C(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)cn2)CCO1.
What is the InChIKey of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]phenyl]-6-oxo-3H-pyridine-3-carboxamide?
The InChIKey is JDDNPIMCZCQMCH-WQFBUZOZSA-N. The full InChI is InChI=1S/C29H33F3N6O3/c1-17-15-37(7-6-36(17)3)25-12-23(30)20(19-4-5-26(33-13-19)38-8-9-41-18(2)16-38)10-24(25)35-29(40)22-14-34-27(39)11-21(22)28(31)32/h4-5,10-14,17-18,22,28H,6-9,15-16H2,1-3H3,(H,35,40)/t17-,18+,22?/m0/s1.
What are the key properties of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]phenyl]-6-oxo-3H-pyridine-3-carboxamide?
4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]phenyl]-6-oxo-3H-pyridine-3-carboxamide has a molecular weight of 570.62 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-[(2R)-2-methylmorpholin-4-yl]-3-pyridinyl]phenyl]-6-oxo-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164608123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).