N-[1-(4-tert-butylphenyl)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C30H32F3N7O3 — CID 138726912

About N-[1-(4-tert-butylphenyl)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[1-(4-tert-butylphenyl)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 138726912) has the molecular formula C30H32F3N7O3 and a molecular weight of 595.63 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-tert-butylphenyl)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 138726912
• Molecular Formula: C30H32F3N7O3
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.25
• IUPAC Name: N-[1-(4-tert-butylphenyl)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• SMILES: CC1(C)CCN(c2nn(-c3ccc(C(C)(C)C)cc3)cc2NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)C1=O
• InChI: InChI=1S/C30H32F3N7O3/c1-28(2,3)19-6-8-20(9-7-19)40-15-21(24(38-40)39-13-11-29(4,5)27(39)42)36-25(41)22-16-43-26(37-22)18-10-12-34-23(14-18)35-17-30(31,32)33/h6-10,12,14-16H,11,13,17H2,1-5H3,(H,34,35)(H,36,41)
• InChIKey: CHGUFWQKICGWPD-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 118.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[1-(4-tert-butylphenyl)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 138726912) is N-[1-(4-tert-butylphenyl)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[1-(4-tert-butylphenyl)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[1-(4-tert-butylphenyl)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is CC1(C)CCN(c2nn(-c3ccc(C(C)(C)C)cc3)cc2NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)C1=O.

What is the InChIKey of N-[1-(4-tert-butylphenyl)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The InChIKey is CHGUFWQKICGWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O3/c1-28(2,3)19-6-8-20(9-7-19)40-15-21(24(38-40)39-13-11-29(4,5)27(39)42)36-25(41)22-16-43-26(37-22)18-10-12-34-23(14-18)35-17-30(31,32)33/h6-10,12,14-16H,11,13,17H2,1-5H3,(H,34,35)(H,36,41).

What are the key properties of N-[1-(4-tert-butylphenyl)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

N-[1-(4-tert-butylphenyl)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 595.63 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-tert-butylphenyl)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138726912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).