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

C28H33F3N6O2 — CID 162764690

IUPAC(3S)-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCCn1cc(-c2cc(-c3cc(NC(=O)N4CC[C@@H](CC(F)(F)F)C4)ccc3C)cc(N3CCOCC3)n2)cn1
InChIInChI=1S/C28H33F3N6O2/c1-3-37-18-22(16-32-37)25-12-21(13-26(34-25)35-8-10-39-11-9-35)24-14-23(5-4-19(24)2)33-27(38)36-7-6-20(17-36)15-28(29,30)31/h4-5,12-14,16,18,20H,3,6-11,15,17H2,1-2H3,(H,33,38)/t20-/m0/s1
InChIKeyZOWCPSPRZPEFBI-FQEVSTJZSA-N
MW542.61 g/mol
LogP5.58
Rot. Bonds6

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

(3S)-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764690) has the molecular formula C28H33F3N6O2 and a molecular weight of 542.61 g/mol. Its IUPAC name is (3S)-N-[3-[2-(1-ethylpyrazol-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-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764690
Molecular FormulaC28H33F3N6O2
Molecular Weight542.61 g/mol
Exact Mass542.26
IUPAC Name(3S)-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCCn1cc(-c2cc(-c3cc(NC(=O)N4CC[C@@H](CC(F)(F)F)C4)ccc3C)cc(N3CCOCC3)n2)cn1
InChIInChI=1S/C28H33F3N6O2/c1-3-37-18-22(16-32-37)25-12-21(13-26(34-25)35-8-10-39-11-9-35)24-14-23(5-4-19(24)2)33-27(38)36-7-6-20(17-36)15-28(29,30)31/h4-5,12-14,16,18,20H,3,6-11,15,17H2,1-2H3,(H,33,38)/t20-/m0/s1
InChIKeyZOWCPSPRZPEFBI-FQEVSTJZSA-N
XLogP5.58
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(1-ethylpyrazol-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-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764690) is (3S)-N-[3-[2-(1-ethylpyrazol-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-ethylpyrazol-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-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CCn1cc(-c2cc(-c3cc(NC(=O)N4CC[C@@H](CC(F)(F)F)C4)ccc3C)cc(N3CCOCC3)n2)cn1.
What is the InChIKey of (3S)-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is ZOWCPSPRZPEFBI-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33F3N6O2/c1-3-37-18-22(16-32-37)25-12-21(13-26(34-25)35-8-10-39-11-9-35)24-14-23(5-4-19(24)2)33-27(38)36-7-6-20(17-36)15-28(29,30)31/h4-5,12-14,16,18,20H,3,6-11,15,17H2,1-2H3,(H,33,38)/t20-/m0/s1.
What are the key properties of (3S)-N-[3-[2-(1-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[3-[2-(1-ethylpyrazol-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 5.58, 6 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-ethylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).