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

C29H37F4N7O4 — CID 164608157

IUPACN-[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
SMILESCOCCN(C)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C1
InChIInChI=1S/C29H37F4N7O4/c1-38(5-8-43-2)19-3-4-40(17-19)25-13-23(30)20(18-14-35-28(36-15-18)39-6-9-44-10-7-39)11-24(25)37-27(42)21-16-34-26(41)12-22(21)29(31,32)33/h11,13-15,19,21-22H,3-10,12,16-17H2,1-2H3,(H,34,41)(H,37,42)/t19-,21?,22?/m1/s1
InChIKeyNLGMMOPGVHXCFN-JSRJAPPDSA-N
MW623.65 g/mol
LogP2.53
Rot. Bonds9

About 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

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 (PubChem CID 164608157) has the molecular formula C29H37F4N7O4 and a molecular weight of 623.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID164608157
Molecular FormulaC29H37F4N7O4
Molecular Weight623.65 g/mol
Exact Mass623.28
IUPAC NameN-[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
SMILESCOCCN(C)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C1
InChIInChI=1S/C29H37F4N7O4/c1-38(5-8-43-2)19-3-4-40(17-19)25-13-23(30)20(18-14-35-28(36-15-18)39-6-9-44-10-7-39)11-24(25)37-27(42)21-16-34-26(41)12-22(21)29(31,32)33/h11,13-15,19,21-22H,3-10,12,16-17H2,1-2H3,(H,34,41)(H,37,42)/t19-,21?,22?/m1/s1
InChIKeyNLGMMOPGVHXCFN-JSRJAPPDSA-N
XLogP2.53
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.65
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
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-[4-fluoro-2-[(3R)-3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541694
4-(difluoromethyl)-N-[4-fluoro-2-[3-[methyl(propyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 145360016
N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 145359978
3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide
CID 138542054
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
N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
CID 163199876
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
[1-[5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)-2-[[4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid
CID 145360108
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-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 138551329

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN(C)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C1.
What is the InChIKey of 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?
The InChIKey is NLGMMOPGVHXCFN-JSRJAPPDSA-N. The full InChI is InChI=1S/C29H37F4N7O4/c1-38(5-8-43-2)19-3-4-40(17-19)25-13-23(30)20(18-14-35-28(36-15-18)39-6-9-44-10-7-39)11-24(25)37-27(42)21-16-34-26(41)12-22(21)29(31,32)33/h11,13-15,19,21-22H,3-10,12,16-17H2,1-2H3,(H,34,41)(H,37,42)/t19-,21?,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 623.65 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164608157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).