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

C32H39F4N7O4 — CID 164607984

IUPACethyl 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
SMILESCCOC(=O)c1ccnc(N2CC=C(c3cc(NC(=O)C4CNC(=O)CC4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)CC2)n1
InChIInChI=1S/C32H39F4N7O4/c1-5-47-30(46)25-6-9-37-31(40-25)42-10-7-20(8-11-42)21-12-26(27(14-24(21)33)43-16-18(2)41(4)19(3)17-43)39-29(45)22-15-38-28(44)13-23(22)32(34,35)36/h6-7,9,12,14,18-19,22-23H,5,8,10-11,13,15-17H2,1-4H3,(H,38,44)(H,39,45)/t18-,19+,22?,23?
InChIKeyRDMRSWFMTHAWSO-MGAZVUHYSA-N
MW661.70 g/mol
LogP3.87
Rot. Bonds7

About 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

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 (PubChem CID 164607984) has the molecular formula C32H39F4N7O4 and a molecular weight of 661.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID164607984
Molecular FormulaC32H39F4N7O4
Molecular Weight661.70 g/mol
Exact Mass661.30
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccnc(N2CC=C(c3cc(NC(=O)C4CNC(=O)CC4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)CC2)n1
InChIInChI=1S/C32H39F4N7O4/c1-5-47-30(46)25-6-9-37-31(40-25)42-10-7-20(8-11-42)21-12-26(27(14-24(21)33)43-16-18(2)41(4)19(3)17-43)39-29(45)22-15-38-28(44)13-23(22)32(34,35)36/h6-7,9,12,14,18-19,22-23H,5,8,10-11,13,15-17H2,1-4H3,(H,38,44)(H,39,45)/t18-,19+,22?,23?
InChIKeyRDMRSWFMTHAWSO-MGAZVUHYSA-N
XLogP3.87
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.70
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[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-[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-[2,4-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
(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
N-[4-fluoro-5-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542231

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccnc(N2CC=C(c3cc(NC(=O)C4CNC(=O)CC4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)CC2)n1.
What is the InChIKey of 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?
The InChIKey is RDMRSWFMTHAWSO-MGAZVUHYSA-N. The full InChI is InChI=1S/C32H39F4N7O4/c1-5-47-30(46)25-6-9-37-31(40-25)42-10-7-20(8-11-42)21-12-26(27(14-24(21)33)43-16-18(2)41(4)19(3)17-43)39-29(45)22-15-38-28(44)13-23(22)32(34,35)36/h6-7,9,12,14,18-19,22-23H,5,8,10-11,13,15-17H2,1-4H3,(H,38,44)(H,39,45)/t18-,19+,22?,23?.
What are the key properties of 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?
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 has a molecular weight of 661.70 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164607984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).