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

C30H37F4N7O2 — CID 164607980

IUPACN-[4-fluoro-5-[1-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESCc1cnc(N2CC=C(c3cc(NC(=O)C4CNC(=O)CC4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)CC2)nc1
InChIInChI=1S/C30H37F4N7O2/c1-17-12-36-29(37-13-17)40-7-5-20(6-8-40)21-9-25(26(11-24(21)31)41-15-18(2)39(4)19(3)16-41)38-28(43)22-14-35-27(42)10-23(22)30(32,33)34/h5,9,11-13,18-19,22-23H,6-8,10,14-16H2,1-4H3,(H,35,42)(H,38,43)/t18-,19+,22?,23?
InChIKeyMPTXBKBCRIVVQD-MGAZVUHYSA-N
MW603.67 g/mol
LogP4.00
Rot. Bonds5

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

N-[4-fluoro-5-[1-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 164607980) has the molecular formula C30H37F4N7O2 and a molecular weight of 603.67 g/mol. Its IUPAC name is N-[4-fluoro-5-[1-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[1-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID164607980
Molecular FormulaC30H37F4N7O2
Molecular Weight603.67 g/mol
Exact Mass603.29
IUPAC NameN-[4-fluoro-5-[1-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESCc1cnc(N2CC=C(c3cc(NC(=O)C4CNC(=O)CC4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)CC2)nc1
InChIInChI=1S/C30H37F4N7O2/c1-17-12-36-29(37-13-17)40-7-5-20(6-8-40)21-9-25(26(11-24(21)31)41-15-18(2)39(4)19(3)16-41)38-28(43)22-14-35-27(42)10-23(22)30(32,33)34/h5,9,11-13,18-19,22-23H,6-8,10,14-16H2,1-4H3,(H,35,42)(H,38,43)/t18-,19+,22?,23?
InChIKeyMPTXBKBCRIVVQD-MGAZVUHYSA-N
XLogP4.00
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.67
LogP ≤ 54.00
H-Bond Donors ≤ 52
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-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide with MolForge

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Related Compounds

ethyl 2-[4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)piperidine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylate
CID 164607984
N-[4-fluoro-5-[1-[1-(4-methoxyphenyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
CID 164607954
N-[4-fluoro-5-(8-pyrimidin-2-yl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
CID 164608009
N-[5-(2-cyanopyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
CID 164608137
N-[5-[2,4-difluoro-5-(2,4,4-trimethylpentan-2-ylcarbamoyl)phenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
CID 164608187
N-[5-[4-[cyclohexyl(methyl)carbamoyl]-3,5-difluorophenyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
CID 164608260
N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
CID 164608071
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(6-morpholin-4-yl-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
CID 164608240
4-(difluoromethyl)-N-[4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxopiperidine-3-carboxamide
CID 164608078
N-[4-fluoro-2-[(3R)-3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
CID 164608157
N-[4-fluoro-2-[3-[3-methoxypropyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
CID 164608155
(3-methyloxetan-3-yl) 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164608110

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[1-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-[1-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 164607980) is N-[4-fluoro-5-[1-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-[1-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-[1-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is Cc1cnc(N2CC=C(c3cc(NC(=O)C4CNC(=O)CC4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)CC2)nc1.
What is the InChIKey of N-[4-fluoro-5-[1-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is MPTXBKBCRIVVQD-MGAZVUHYSA-N. The full InChI is InChI=1S/C30H37F4N7O2/c1-17-12-36-29(37-13-17)40-7-5-20(6-8-40)21-9-25(26(11-24(21)31)41-15-18(2)39(4)19(3)16-41)38-28(43)22-14-35-27(42)10-23(22)30(32,33)34/h5,9,11-13,18-19,22-23H,6-8,10,14-16H2,1-4H3,(H,35,42)(H,38,43)/t18-,19+,22?,23?.
What are the key properties of N-[4-fluoro-5-[1-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
N-[4-fluoro-5-[1-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 603.67 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[1-(5-methylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 164607980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).