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

C29H33F4N7O4 — CID 138541694

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)-1H-pyridine-3-carboxamide
SMILESCOCCN(C)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1
InChIInChI=1S/C29H33F4N7O4/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/h11-16,19H,3-10,17H2,1-2H3,(H,34,41)(H,37,42)/t19-/m1/s1
InChIKeyZAQUKCIZHSPYRP-LJQANCHMSA-N
MW619.62 g/mol
LogP3.24
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)-1H-pyridine-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)-1H-pyridine-3-carboxamide (PubChem CID 138541694) has the molecular formula C29H33F4N7O4 and a molecular weight of 619.62 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)-1H-pyridine-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)-1H-pyridine-3-carboxamide
PubChem CID138541694
Molecular FormulaC29H33F4N7O4
Molecular Weight619.62 g/mol
Exact Mass619.25
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)-1H-pyridine-3-carboxamide
SMILESCOCCN(C)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1
InChIInChI=1S/C29H33F4N7O4/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/h11-16,19H,3-10,17H2,1-2H3,(H,34,41)(H,37,42)/t19-/m1/s1
InChIKeyZAQUKCIZHSPYRP-LJQANCHMSA-N
XLogP3.24
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.62
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,4,5-tetramethylpiperazin-4-ium-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide iodide
CID 172768766
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-[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
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(2,2,3-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541740
N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 145360127
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-(2,2-dimethylmorpholin-4-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138551564
[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-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138551759
N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541682
N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542237

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)-1H-pyridine-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)-1H-pyridine-3-carboxamide (CID 138541694) 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)-1H-pyridine-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)-1H-pyridine-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)-1H-pyridine-3-carboxamide is COCCN(C)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=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)-1H-pyridine-3-carboxamide?
The InChIKey is ZAQUKCIZHSPYRP-LJQANCHMSA-N. The full InChI is InChI=1S/C29H33F4N7O4/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/h11-16,19H,3-10,17H2,1-2H3,(H,34,41)(H,37,42)/t19-/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)-1H-pyridine-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)-1H-pyridine-3-carboxamide has a molecular weight of 619.62 g/mol, XLogP of 3.24, 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)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138541694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).