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

C24H26F4N6O2 — CID 164885349

IUPACN-[4-fluoro-5-(1-methylpyrazol-4-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(-c3cnn(C)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C24H26F4N6O2/c1-13-10-34(11-14(2)33(13)4)21-7-19(25)16(15-8-30-32(3)12-15)5-20(21)31-23(36)17-9-29-22(35)6-18(17)24(26,27)28/h5-9,12-14,17H,10-11H2,1-4H3,(H,31,36)/t13-,14+,17?
InChIKeyYOIFQOPLJHHQJV-VMZNBEPHSA-N
MW506.50 g/mol
LogP3.41
Rot. Bonds4

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

N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164885349) has the molecular formula C24H26F4N6O2 and a molecular weight of 506.50 g/mol. Its IUPAC name is N-[4-fluoro-5-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164885349
Molecular FormulaC24H26F4N6O2
Molecular Weight506.50 g/mol
Exact Mass506.21
IUPAC NameN-[4-fluoro-5-(1-methylpyrazol-4-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(-c3cnn(C)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C24H26F4N6O2/c1-13-10-34(11-14(2)33(13)4)21-7-19(25)16(15-8-30-32(3)12-15)5-20(21)31-23(36)17-9-29-22(35)6-18(17)24(26,27)28/h5-9,12-14,17H,10-11H2,1-4H3,(H,31,36)/t13-,14+,17?
InChIKeyYOIFQOPLJHHQJV-VMZNBEPHSA-N
XLogP3.41
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-fluoro-5-(1-methylpyrazol-4-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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1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
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Cxd-101
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1-{1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine
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4-(3-(1-methyl-1H-pyrazol-5-yl)phenyl)-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
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N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 127047791

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164885349) is N-[4-fluoro-5-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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(-c3cnn(C)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is YOIFQOPLJHHQJV-VMZNBEPHSA-N. The full InChI is InChI=1S/C24H26F4N6O2/c1-13-10-34(11-14(2)33(13)4)21-7-19(25)16(15-8-30-32(3)12-15)5-20(21)31-23(36)17-9-29-22(35)6-18(17)24(26,27)28/h5-9,12-14,17H,10-11H2,1-4H3,(H,31,36)/t13-,14+,17?.
What are the key properties of N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 506.50 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-(1-methylpyrazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164885349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).