(3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

C26H28F4N6O2 — CID 162764684

IUPAC(3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCc1cc(F)c(NC(=O)N2CC[C@@H](C(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C26H28F4N6O2/c1-16-9-21(27)23(33-25(37)36-4-3-19(15-36)26(28,29)30)12-20(16)17-10-22(18-13-31-34(2)14-18)32-24(11-17)35-5-7-38-8-6-35/h9-14,19H,3-8,15H2,1-2H3,(H,33,37)/t19-/m1/s1
InChIKeyZHYLUHYNRYZTIJ-LJQANCHMSA-N
MW532.54 g/mol
LogP4.85
Rot. Bonds4

About (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

(3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 162764684) has the molecular formula C26H28F4N6O2 and a molecular weight of 532.54 g/mol. Its IUPAC name is (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID162764684
Molecular FormulaC26H28F4N6O2
Molecular Weight532.54 g/mol
Exact Mass532.22
IUPAC Name(3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCc1cc(F)c(NC(=O)N2CC[C@@H](C(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C26H28F4N6O2/c1-16-9-21(27)23(33-25(37)36-4-3-19(15-36)26(28,29)30)12-20(16)17-10-22(18-13-31-34(2)14-18)32-24(11-17)35-5-7-38-8-6-35/h9-14,19H,3-8,15H2,1-2H3,(H,33,37)/t19-/m1/s1
InChIKeyZHYLUHYNRYZTIJ-LJQANCHMSA-N
XLogP4.85
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide with MolForge

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Related Compounds

BI-1935
CID 57861407
N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
US10323022, Example 511
CID 71041449
Pyrrolidinyl urea derivative 11
CID 118128775
3-(4-morpholinyl)-4-(2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1-pyrazolecarboxamide
CID 1482268
1-[5-[2-(6-Aminopyridin-3-yl)ethynyl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 71605226
5-[5-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 90292698
N-[4-fluoro-3-(2-morpholin-4-ylimidazo[1,2-b][1,2,4]triazin-6-yl)phenyl]pyrrolidine-1-carboxamide
CID 124108694
(E)-3-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 126568381
US10399972, Example 50
CID 129102401
N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyridin-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 90408411
US10245267, Example 1126
CID 90456376

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 162764684) is (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is Cc1cc(F)c(NC(=O)N2CC[C@@H](C(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.
What is the InChIKey of (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is ZHYLUHYNRYZTIJ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28F4N6O2/c1-16-9-21(27)23(33-25(37)36-4-3-19(15-36)26(28,29)30)12-20(16)17-10-22(18-13-31-34(2)14-18)32-24(11-17)35-5-7-38-8-6-35/h9-14,19H,3-8,15H2,1-2H3,(H,33,37)/t19-/m1/s1.
What are the key properties of (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
(3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 532.54 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).