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

C30H35F4N7O2 — CID 164607925

IUPACN-[4-fluoro-5-[1-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(Cc4cnn(C)c4)CC3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H35F4N7O2/c1-18-14-41(15-19(2)39(18)4)27-11-25(31)22(21-5-7-40(8-6-21)17-20-12-36-38(3)16-20)9-26(27)37-29(43)23-13-35-28(42)10-24(23)30(32,33)34/h5,9-13,16,18-19,23H,6-8,14-15,17H2,1-4H3,(H,37,43)/t18-,19+,23?
InChIKeyLFSIURWINCFUNL-LIMIJEPZSA-N
MW601.65 g/mol
LogP4.03
Rot. Bonds6

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

N-[4-fluoro-5-[1-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607925) has the molecular formula C30H35F4N7O2 and a molecular weight of 601.65 g/mol. Its IUPAC name is N-[4-fluoro-5-[1-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[1-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607925
Molecular FormulaC30H35F4N7O2
Molecular Weight601.65 g/mol
Exact Mass601.28
IUPAC NameN-[4-fluoro-5-[1-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(Cc4cnn(C)c4)CC3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H35F4N7O2/c1-18-14-41(15-19(2)39(18)4)27-11-25(31)22(21-5-7-40(8-6-21)17-20-12-36-38(3)16-20)9-26(27)37-29(43)23-13-35-28(42)10-24(23)30(32,33)34/h5,9-13,16,18-19,23H,6-8,14-15,17H2,1-4H3,(H,37,43)/t18-,19+,23?
InChIKeyLFSIURWINCFUNL-LIMIJEPZSA-N
XLogP4.03
TPSA86.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.65
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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

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Related Compounds

1-[(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079235
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079652
1-[(1-ethyl-5-methyl-pyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
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1-[(1-allyl-3-methyl-pyrazol-4-yl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
CID 24791152
N-(4-isopropylphenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine
CID 24793068
N-[3-(3-fluorophenyl)phenyl]-1-[(5-methyl-1-propyl-pyrazol-4-yl)methyl]isonipecotamide
CID 24816646
1-{1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 24817364
N-[4-(3-fluorophenyl)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 24817692
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
(E)-N-(2-aminophenyl)-3-[1-(2,2-difluoro-2-phenylethyl)pyrazol-4-yl]prop-2-enamide
CID 60198544
US11319299, Example 717
CID 137377608
US11319299, Example 122
CID 138551366

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[1-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-[1-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607925) is N-[4-fluoro-5-[1-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-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-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-[1-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(C3=CCN(Cc4cnn(C)c4)CC3)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-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is LFSIURWINCFUNL-LIMIJEPZSA-N. The full InChI is InChI=1S/C30H35F4N7O2/c1-18-14-41(15-19(2)39(18)4)27-11-25(31)22(21-5-7-40(8-6-21)17-20-12-36-38(3)16-20)9-26(27)37-29(43)23-13-35-28(42)10-24(23)30(32,33)34/h5,9-13,16,18-19,23H,6-8,14-15,17H2,1-4H3,(H,37,43)/t18-,19+,23?.
What are the key properties of N-[4-fluoro-5-[1-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-5-[1-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 601.65 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[1-[(1-methylpyrazol-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).