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Tert-butyl pyrrolidine-1-carboxylate;N-[3-(2-ethynyl-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C34H38F3N5O4 — CID 163255631

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl pyrrolidine-1-carboxylate;N-[3-(2-ethynyl-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESC#Cc1cc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc(N2CCOCC2)n1.CC(C)(C)OC(=O)N1CCCC1
InChIInChI=1S/C25H21F3N4O2.C9H17NO2/c1-3-19-12-18(14-23(30-19)32-8-10-34-11-9-32)21-15-20(5-4-16(21)2)31-24(33)17-6-7-29-22(13-17)25(26,27)28;1-9(2,3)12-8(11)10-6-4-5-7-10/h1,4-7,12-15H,8-11H2,2H3,(H,31,33);4-7H2,1-3H3
InChIKeyJYAUMTPYZULGQM-UHFFFAOYSA-N
MW637.70 g/mol
LogP6.56
Rot. Bonds4

About Tert-butyl pyrrolidine-1-carboxylate;N-[3-(2-ethynyl-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

Tert-butyl pyrrolidine-1-carboxylate;N-[3-(2-ethynyl-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255631) has the molecular formula C34H38F3N5O4 and a molecular weight of 637.70 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;N-[3-(2-ethynyl-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameTert-butyl pyrrolidine-1-carboxylate;N-[3-(2-ethynyl-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID163255631
Molecular FormulaC34H38F3N5O4
Molecular Weight637.70 g/mol
Exact Mass637.29
IUPAC Nametert-butyl pyrrolidine-1-carboxylate;N-[3-(2-ethynyl-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESC#Cc1cc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc(N2CCOCC2)n1.CC(C)(C)OC(=O)N1CCCC1
InChIInChI=1S/C25H21F3N4O2.C9H17NO2/c1-3-19-12-18(14-23(30-19)32-8-10-34-11-9-32)21-15-20(5-4-16(21)2)31-24(33)17-6-7-29-22(13-17)25(26,27)28;1-9(2,3)12-8(11)10-6-4-5-7-10/h1,4-7,12-15H,8-11H2,2H3,(H,31,33);4-7H2,1-3H3
InChIKeyJYAUMTPYZULGQM-UHFFFAOYSA-N
XLogP6.56
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.70
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl pyrrolidine-1-carboxylate;N-[3-(2-ethynyl-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of Tert-butyl pyrrolidine-1-carboxylate;N-[3-(2-ethynyl-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255631) is tert-butyl pyrrolidine-1-carboxylate;N-[3-(2-ethynyl-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for Tert-butyl pyrrolidine-1-carboxylate;N-[3-(2-ethynyl-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for Tert-butyl pyrrolidine-1-carboxylate;N-[3-(2-ethynyl-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is C#Cc1cc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc(N2CCOCC2)n1.CC(C)(C)OC(=O)N1CCCC1.
What is the InChIKey of Tert-butyl pyrrolidine-1-carboxylate;N-[3-(2-ethynyl-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is JYAUMTPYZULGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2.C9H17NO2/c1-3-19-12-18(14-23(30-19)32-8-10-34-11-9-32)21-15-20(5-4-16(21)2)31-24(33)17-6-7-29-22(13-17)25(26,27)28;1-9(2,3)12-8(11)10-6-4-5-7-10/h1,4-7,12-15H,8-11H2,2H3,(H,31,33);4-7H2,1-3H3.
What are the key properties of Tert-butyl pyrrolidine-1-carboxylate;N-[3-(2-ethynyl-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
Tert-butyl pyrrolidine-1-carboxylate;N-[3-(2-ethynyl-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 637.70 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl pyrrolidine-1-carboxylate;N-[3-(2-ethynyl-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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