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

C26H24F4N6O2 — CID 137377019

IUPACN-[5-(5-cyano-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cncc(C#N)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C26H24F4N6O2/c1-14-12-36(13-15(2)35(14)3)23-7-21(27)18(17-4-16(8-31)9-32-10-17)5-22(23)34-25(38)19-11-33-24(37)6-20(19)26(28,29)30/h4-7,9-11,14-15H,12-13H2,1-3H3,(H,33,37)(H,34,38)/t14-,15+
InChIKeyISCHLFVJHYMKAJ-GASCZTMLSA-N
MW528.51 g/mol
LogP4.25
Rot. Bonds4

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

N-[5-(5-cyano-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 137377019) has the molecular formula C26H24F4N6O2 and a molecular weight of 528.51 g/mol. Its IUPAC name is N-[5-(5-cyano-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(5-cyano-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID137377019
Molecular FormulaC26H24F4N6O2
Molecular Weight528.51 g/mol
Exact Mass528.19
IUPAC NameN-[5-(5-cyano-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cncc(C#N)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C26H24F4N6O2/c1-14-12-36(13-15(2)35(14)3)23-7-21(27)18(17-4-16(8-31)9-32-10-17)5-22(23)34-25(38)19-11-33-24(37)6-20(19)26(28,29)30/h4-7,9-11,14-15H,12-13H2,1-3H3,(H,33,37)(H,34,38)/t14-,15+
InChIKeyISCHLFVJHYMKAJ-GASCZTMLSA-N
XLogP4.25
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-cyano-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[5-(5-cyano-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 137377019) is N-[5-(5-cyano-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(5-cyano-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-(5-cyano-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cncc(C#N)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-(5-cyano-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is ISCHLFVJHYMKAJ-GASCZTMLSA-N. The full InChI is InChI=1S/C26H24F4N6O2/c1-14-12-36(13-15(2)35(14)3)23-7-21(27)18(17-4-16(8-31)9-32-10-17)5-22(23)34-25(38)19-11-33-24(37)6-20(19)26(28,29)30/h4-7,9-11,14-15H,12-13H2,1-3H3,(H,33,37)(H,34,38)/t14-,15+.
What are the key properties of N-[5-(5-cyano-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[5-(5-cyano-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 528.51 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-cyano-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 137377019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).