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

C28H32F3N7O3 — CID 164607835

IUPAC4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H32F3N7O3/c1-16-14-38(15-17(2)36(16)3)24-10-22(29)19(18-11-33-28(34-12-18)37-4-6-41-7-5-37)8-23(24)35-27(40)21-13-32-25(39)9-20(21)26(30)31/h8-13,16-17,21,26H,4-7,14-15H2,1-3H3,(H,35,40)/t16-,17+,21?
InChIKeyNVJFGVKBMNLIIT-QRTHJKPMSA-N
MW571.60 g/mol
LogP3.01
Rot. Bonds6

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

4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide (PubChem CID 164607835) has the molecular formula C28H32F3N7O3 and a molecular weight of 571.60 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide
PubChem CID164607835
Molecular FormulaC28H32F3N7O3
Molecular Weight571.60 g/mol
Exact Mass571.25
IUPAC Name4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H32F3N7O3/c1-16-14-38(15-17(2)36(16)3)24-10-22(29)19(18-11-33-28(34-12-18)37-4-6-41-7-5-37)8-23(24)35-27(40)21-13-32-25(39)9-20(21)26(30)31/h8-13,16-17,21,26H,4-7,14-15H2,1-3H3,(H,35,40)/t16-,17+,21?
InChIKeyNVJFGVKBMNLIIT-QRTHJKPMSA-N
XLogP3.01
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide?
The IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide (CID 164607835) is 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-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-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)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-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide?
The InChIKey is NVJFGVKBMNLIIT-QRTHJKPMSA-N. The full InChI is InChI=1S/C28H32F3N7O3/c1-16-14-38(15-17(2)36(16)3)24-10-22(29)19(18-11-33-28(34-12-18)37-4-6-41-7-5-37)8-23(24)35-27(40)21-13-32-25(39)9-20(21)26(30)31/h8-13,16-17,21,26H,4-7,14-15H2,1-3H3,(H,35,40)/t16-,17+,21?.
What are the key properties of 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide?
4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide has a molecular weight of 571.60 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).