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

C25H25F4N5O2 — CID 164607836

IUPACN-[4-fluoro-5-pyridin-3-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cccnc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C25H25F4N5O2/c1-14-12-34(13-15(2)33(14)3)22-9-20(26)17(16-5-4-6-30-10-16)7-21(22)32-24(36)18-11-31-23(35)8-19(18)25(27,28)29/h4-11,14-15,18H,12-13H2,1-3H3,(H,32,36)/t14-,15+,18?
InChIKeyLJHUUYKFBSIWDE-MVVMVCHASA-N
MW503.50 g/mol
LogP4.07
Rot. Bonds4

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

N-[4-fluoro-5-pyridin-3-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607836) has the molecular formula C25H25F4N5O2 and a molecular weight of 503.50 g/mol. Its IUPAC name is N-[4-fluoro-5-pyridin-3-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-pyridin-3-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607836
Molecular FormulaC25H25F4N5O2
Molecular Weight503.50 g/mol
Exact Mass503.19
IUPAC NameN-[4-fluoro-5-pyridin-3-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cccnc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C25H25F4N5O2/c1-14-12-34(13-15(2)33(14)3)22-9-20(26)17(16-5-4-6-30-10-16)7-21(22)32-24(36)18-11-31-23(35)8-19(18)25(27,28)29/h4-11,14-15,18H,12-13H2,1-3H3,(H,32,36)/t14-,15+,18?
InChIKeyLJHUUYKFBSIWDE-MVVMVCHASA-N
XLogP4.07
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-pyridin-3-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-pyridin-3-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607836) is N-[4-fluoro-5-pyridin-3-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-pyridin-3-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-pyridin-3-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cccnc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-pyridin-3-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is LJHUUYKFBSIWDE-MVVMVCHASA-N. The full InChI is InChI=1S/C25H25F4N5O2/c1-14-12-34(13-15(2)33(14)3)22-9-20(26)17(16-5-4-6-30-10-16)7-21(22)32-24(36)18-11-31-23(35)8-19(18)25(27,28)29/h4-11,14-15,18H,12-13H2,1-3H3,(H,32,36)/t14-,15+,18?.
What are the key properties of N-[4-fluoro-5-pyridin-3-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-5-pyridin-3-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 503.50 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-pyridin-3-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).