N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

C31H37F4N7O3 — CID 138551470

IUPACN-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCN(C)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4C[C@@H](C)O[C@@H](C)C4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C1
InChIInChI=1S/C31H37F4N7O3/c1-6-39(4)21-7-8-41(16-21)27-11-25(32)22(20-12-36-30(37-13-20)42-14-18(2)45-19(3)15-42)9-26(27)38-29(44)23-17-40(5)28(43)10-24(23)31(33,34)35/h9-13,17-19,21H,6-8,14-16H2,1-5H3,(H,38,44)/t18-,19+,21-/m1/s1
InChIKeyVCDKNSAHIQDQGN-SVFBPWRDSA-N
MW631.68 g/mol
LogP4.40
Rot. Bonds7

About N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 138551470) has the molecular formula C31H37F4N7O3 and a molecular weight of 631.68 g/mol. Its IUPAC name is N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID138551470
Molecular FormulaC31H37F4N7O3
Molecular Weight631.68 g/mol
Exact Mass631.29
IUPAC NameN-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCN(C)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4C[C@@H](C)O[C@@H](C)C4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C1
InChIInChI=1S/C31H37F4N7O3/c1-6-39(4)21-7-8-41(16-21)27-11-25(32)22(20-12-36-30(37-13-20)42-14-18(2)45-19(3)15-42)9-26(27)38-29(44)23-17-40(5)28(43)10-24(23)31(33,34)35/h9-13,17-19,21H,6-8,14-16H2,1-5H3,(H,38,44)/t18-,19+,21-/m1/s1
InChIKeyVCDKNSAHIQDQGN-SVFBPWRDSA-N
XLogP4.40
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.68
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Related Compounds

Aminopyrimidine amide, 13e
CID 16118605
Aminopyrimidine amide, 13c
CID 16118609
N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541704
US11319299, Example 381
CID 137376815
US11319299, Example 379
CID 138541789
US11319299, Example 431
CID 138541973
US11319299, Example 316
CID 138542106
US11319299, Example 452
CID 138551336
US11319299, Example 430
CID 138551337
US11319299, Example 660
CID 138551409
US11319299, Example 736
CID 138551454

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 138551470) is N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is CCN(C)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4C[C@@H](C)O[C@@H](C)C4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C1.
What is the InChIKey of N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is VCDKNSAHIQDQGN-SVFBPWRDSA-N. The full InChI is InChI=1S/C31H37F4N7O3/c1-6-39(4)21-7-8-41(16-21)27-11-25(32)22(20-12-36-30(37-13-20)42-14-18(2)45-19(3)15-42)9-26(27)38-29(44)23-17-40(5)28(43)10-24(23)31(33,34)35/h9-13,17-19,21H,6-8,14-16H2,1-5H3,(H,38,44)/t18-,19+,21-/m1/s1.
What are the key properties of N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 631.68 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 138551470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).