(3S)-N-[3-[2-(1,5-dimethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C28H33F3N6O2 — CID 162764764

IUPAC(3S)-N-[3-[2-(1,5-dimethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2C)nc(N2CCOCC2)c1
InChIInChI=1S/C28H33F3N6O2/c1-18-4-5-22(33-27(38)37-7-6-20(17-37)15-28(29,30)31)14-23(18)21-12-25(24-16-32-35(3)19(24)2)34-26(13-21)36-8-10-39-11-9-36/h4-5,12-14,16,20H,6-11,15,17H2,1-3H3,(H,33,38)/t20-/m0/s1
InChIKeyLJOLGFRFYIGYET-FQEVSTJZSA-N
MW542.61 g/mol
LogP5.41
Rot. Bonds5

About (3S)-N-[3-[2-(1,5-dimethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[3-[2-(1,5-dimethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764764) has the molecular formula C28H33F3N6O2 and a molecular weight of 542.61 g/mol. Its IUPAC name is (3S)-N-[3-[2-(1,5-dimethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[2-(1,5-dimethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764764
Molecular FormulaC28H33F3N6O2
Molecular Weight542.61 g/mol
Exact Mass542.26
IUPAC Name(3S)-N-[3-[2-(1,5-dimethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2C)nc(N2CCOCC2)c1
InChIInChI=1S/C28H33F3N6O2/c1-18-4-5-22(33-27(38)37-7-6-20(17-37)15-28(29,30)31)14-23(18)21-12-25(24-16-32-35(3)19(24)2)34-26(13-21)36-8-10-39-11-9-36/h4-5,12-14,16,20H,6-11,15,17H2,1-3H3,(H,33,38)/t20-/m0/s1
InChIKeyLJOLGFRFYIGYET-FQEVSTJZSA-N
XLogP5.41
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(1,5-dimethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[3-[2-(1,5-dimethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764764) is (3S)-N-[3-[2-(1,5-dimethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[3-[2-(1,5-dimethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[3-[2-(1,5-dimethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2C)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[3-[2-(1,5-dimethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is LJOLGFRFYIGYET-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33F3N6O2/c1-18-4-5-22(33-27(38)37-7-6-20(17-37)15-28(29,30)31)14-23(18)21-12-25(24-16-32-35(3)19(24)2)34-26(13-21)36-8-10-39-11-9-36/h4-5,12-14,16,20H,6-11,15,17H2,1-3H3,(H,33,38)/t20-/m0/s1.
What are the key properties of (3S)-N-[3-[2-(1,5-dimethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[3-[2-(1,5-dimethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 542.61 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-(1,5-dimethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).