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

C30H35F3N6O3 — CID 164608124

IUPAC4-(difluoromethyl)-N-[4-fluoro-5-[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCO[C@@H](C)C4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H35F3N6O3/c1-17-14-39(15-18(2)37(17)4)26-11-24(31)21(20-5-6-27(34-12-20)38-7-8-42-19(3)16-38)9-25(26)36-30(41)23-13-35-28(40)10-22(23)29(32)33/h5-6,9-13,17-19,23,29H,7-8,14-16H2,1-4H3,(H,36,41)/t17-,18+,19-,23?/m0/s1
InChIKeyIVQCYANSNYANSD-YSPQCQSRSA-N
MW584.64 g/mol
LogP4.00
Rot. Bonds6

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

4-(difluoromethyl)-N-[4-fluoro-5-[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide (PubChem CID 164608124) has the molecular formula C30H35F3N6O3 and a molecular weight of 584.64 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[4-fluoro-5-[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[4-fluoro-5-[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide
PubChem CID164608124
Molecular FormulaC30H35F3N6O3
Molecular Weight584.64 g/mol
Exact Mass584.27
IUPAC Name4-(difluoromethyl)-N-[4-fluoro-5-[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCO[C@@H](C)C4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H35F3N6O3/c1-17-14-39(15-18(2)37(17)4)26-11-24(31)21(20-5-6-27(34-12-20)38-7-8-42-19(3)16-38)9-25(26)36-30(41)23-13-35-28(40)10-22(23)29(32)33/h5-6,9-13,17-19,23,29H,7-8,14-16H2,1-4H3,(H,36,41)/t17-,18+,19-,23?/m0/s1
InChIKeyIVQCYANSNYANSD-YSPQCQSRSA-N
XLogP4.00
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.64
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(difluoromethyl)-N-[4-fluoro-5-[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]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-[4-fluoro-5-[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide?
The IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-5-[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide (CID 164608124) is 4-(difluoromethyl)-N-[4-fluoro-5-[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[4-fluoro-5-[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-N-[4-fluoro-5-[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCO[C@@H](C)C4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)F)C[C@H](C)N1C.
What is the InChIKey of 4-(difluoromethyl)-N-[4-fluoro-5-[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide?
The InChIKey is IVQCYANSNYANSD-YSPQCQSRSA-N. The full InChI is InChI=1S/C30H35F3N6O3/c1-17-14-39(15-18(2)37(17)4)26-11-24(31)21(20-5-6-27(34-12-20)38-7-8-42-19(3)16-38)9-25(26)36-30(41)23-13-35-28(40)10-22(23)29(32)33/h5-6,9-13,17-19,23,29H,7-8,14-16H2,1-4H3,(H,36,41)/t17-,18+,19-,23?/m0/s1.
What are the key properties of 4-(difluoromethyl)-N-[4-fluoro-5-[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide?
4-(difluoromethyl)-N-[4-fluoro-5-[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide has a molecular weight of 584.64 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[4-fluoro-5-[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164608124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).