(3S)-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 162764806

IUPAC(3S)-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-/m0/s1
InChIKeyZHYLUHYNRYZTIJ-IBGZPJMESA-N
MW532.54 g/mol
LogP4.85
Rot. Bonds4

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

(3S)-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 162764806) has the molecular formula C26H28F4N6O2 and a molecular weight of 532.54 g/mol. Its IUPAC name is (3S)-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(3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID162764806
Molecular FormulaC26H28F4N6O2
Molecular Weight532.54 g/mol
Exact Mass532.22
IUPAC Name(3S)-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-/m0/s1
InChIKeyZHYLUHYNRYZTIJ-IBGZPJMESA-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 (3S)-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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Frequently Asked Questions

What is the IUPAC name of (3S)-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 (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 162764806) is (3S)-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 (3S)-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 (3S)-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 (3S)-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-IBGZPJMESA-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-/m0/s1.
What are the key properties of (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
(3S)-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 (3S)-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 162764806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).