N-[3-[2-(dimethylamino)ethylcarbamoyl]-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C28H31F3N8O3 — CID 138727238

IUPACN-[3-[2-(dimethylamino)ethylcarbamoyl]-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC(F)(F)F)c4)n3)c(C(=O)NCCN(C)C)n2)cc1
InChIInChI=1S/C28H31F3N8O3/c1-17(2)18-5-7-20(8-6-18)39-14-21(24(37-39)26(41)33-11-12-38(3)4)35-25(40)22-15-42-27(36-22)19-9-10-32-23(13-19)34-16-28(29,30)31/h5-10,13-15,17H,11-12,16H2,1-4H3,(H,32,34)(H,33,41)(H,35,40)
InChIKeyQTADDTLZKAGKQX-UHFFFAOYSA-N
MW584.60 g/mol
LogP4.56
Rot. Bonds11

About N-[3-[2-(dimethylamino)ethylcarbamoyl]-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-[2-(dimethylamino)ethylcarbamoyl]-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 138727238) has the molecular formula C28H31F3N8O3 and a molecular weight of 584.60 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethylcarbamoyl]-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethylcarbamoyl]-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
PubChem CID138727238
Molecular FormulaC28H31F3N8O3
Molecular Weight584.60 g/mol
Exact Mass584.25
IUPAC NameN-[3-[2-(dimethylamino)ethylcarbamoyl]-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC(F)(F)F)c4)n3)c(C(=O)NCCN(C)C)n2)cc1
InChIInChI=1S/C28H31F3N8O3/c1-17(2)18-5-7-20(8-6-18)39-14-21(24(37-39)26(41)33-11-12-38(3)4)35-25(40)22-15-42-27(36-22)19-9-10-32-23(13-19)34-16-28(29,30)31/h5-10,13-15,17H,11-12,16H2,1-4H3,(H,32,34)(H,33,41)(H,35,40)
InChIKeyQTADDTLZKAGKQX-UHFFFAOYSA-N
XLogP4.56
TPSA130.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.60
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethylcarbamoyl]-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethylcarbamoyl]-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 138727238) is N-[3-[2-(dimethylamino)ethylcarbamoyl]-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethylcarbamoyl]-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethylcarbamoyl]-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is CC(C)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC(F)(F)F)c4)n3)c(C(=O)NCCN(C)C)n2)cc1.
What is the InChIKey of N-[3-[2-(dimethylamino)ethylcarbamoyl]-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The InChIKey is QTADDTLZKAGKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O3/c1-17(2)18-5-7-20(8-6-18)39-14-21(24(37-39)26(41)33-11-12-38(3)4)35-25(40)22-15-42-27(36-22)19-9-10-32-23(13-19)34-16-28(29,30)31/h5-10,13-15,17H,11-12,16H2,1-4H3,(H,32,34)(H,33,41)(H,35,40).
What are the key properties of N-[3-[2-(dimethylamino)ethylcarbamoyl]-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
N-[3-[2-(dimethylamino)ethylcarbamoyl]-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 584.60 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethylcarbamoyl]-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138727238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).