N-[3-[[5-[2-(aminomethyl)cyclopropyl]-1,3-thiazol-2-yl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H21F3N6O2S — CID 146207262

About N-[3-[[5-[2-(aminomethyl)cyclopropyl]-1,3-thiazol-2-yl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[3-[[5-[2-(aminomethyl)cyclopropyl]-1,3-thiazol-2-yl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 146207262) has the molecular formula C26H21F3N6O2S and a molecular weight of 538.56 g/mol. Its IUPAC name is N-[3-[[5-[2-(aminomethyl)cyclopropyl]-1,3-thiazol-2-yl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-[2-(aminomethyl)cyclopropyl]-1,3-thiazol-2-yl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 146207262
• Molecular Formula: C26H21F3N6O2S
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.14
• IUPAC Name: N-[3-[[5-[2-(aminomethyl)cyclopropyl]-1,3-thiazol-2-yl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: N#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)c3ncc(C4CC4CN)s3)c2)c1
• InChI: InChI=1S/C26H21F3N6O2S/c27-26(28,29)22-10-20(35(34-22)18-6-1-3-14(7-18)11-30)24(37)33-17-5-2-4-15(8-17)23(36)25-32-13-21(38-25)19-9-16(19)12-31/h1-8,10,13,16,19,23,36H,9,12,31H2,(H,33,37)
• InChIKey: ILNBVHRLKXYVDX-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 129.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[2-(aminomethyl)cyclopropyl]-1,3-thiazol-2-yl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of N-[3-[[5-[2-(aminomethyl)cyclopropyl]-1,3-thiazol-2-yl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 146207262) is N-[3-[[5-[2-(aminomethyl)cyclopropyl]-1,3-thiazol-2-yl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[3-[[5-[2-(aminomethyl)cyclopropyl]-1,3-thiazol-2-yl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[3-[[5-[2-(aminomethyl)cyclopropyl]-1,3-thiazol-2-yl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is N#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)c3ncc(C4CC4CN)s3)c2)c1.

What is the InChIKey of N-[3-[[5-[2-(aminomethyl)cyclopropyl]-1,3-thiazol-2-yl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is ILNBVHRLKXYVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O2S/c27-26(28,29)22-10-20(35(34-22)18-6-1-3-14(7-18)11-30)24(37)33-17-5-2-4-15(8-17)23(36)25-32-13-21(38-25)19-9-16(19)12-31/h1-8,10,13,16,19,23,36H,9,12,31H2,(H,33,37).

What are the key properties of N-[3-[[5-[2-(aminomethyl)cyclopropyl]-1,3-thiazol-2-yl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?

N-[3-[[5-[2-(aminomethyl)cyclopropyl]-1,3-thiazol-2-yl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 538.56 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[2-(aminomethyl)cyclopropyl]-1,3-thiazol-2-yl]-hydroxymethyl]phenyl]-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 146207262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).