5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N-[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H30F4N8O2 — CID 166732980

About 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N-[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N-[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166732980) has the molecular formula C26H30F4N8O2 and a molecular weight of 562.57 g/mol. Its IUPAC name is 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N-[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N-[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 166732980
• Molecular Formula: C26H30F4N8O2
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.24
• IUPAC Name: 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N-[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C(=O)N[C@@H]6[C@H]5CCCC6(F)F)nc34)c(C(F)F)n2)CC1
• InChI: InChI=1S/C26H30F4N8O2/c1-2-14-5-7-15(8-6-14)37-13-17(20(35-37)22(27)28)32-24(39)16-12-31-36-11-9-19(33-23(16)36)38-18-4-3-10-26(29,30)21(18)34-25(38)40/h9,11-15,18,21-22H,2-8,10H2,1H3,(H,32,39)(H,34,40)/t14?,15?,18-,21-/m1/s1
• InChIKey: RHKYOTLLUIJGQH-ASQQQJQKSA-N
• XLogP: 5.34
• TPSA: 109.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N-[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N-[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166732980) is 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N-[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N-[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N-[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C(=O)N[C@@H]6[C@H]5CCCC6(F)F)nc34)c(C(F)F)n2)CC1.

What is the InChIKey of 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N-[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is RHKYOTLLUIJGQH-ASQQQJQKSA-N. The full InChI is InChI=1S/C26H30F4N8O2/c1-2-14-5-7-15(8-6-14)37-13-17(20(35-37)22(27)28)32-24(39)16-12-31-36-11-9-19(33-23(16)36)38-18-4-3-10-26(29,30)21(18)34-25(38)40/h9,11-15,18,21-22H,2-8,10H2,1H3,(H,32,39)(H,34,40)/t14?,15?,18-,21-/m1/s1.

What are the key properties of 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N-[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N-[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 562.57 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aR,7aR)-4,4-difluoro-2-oxo-3,3a,5,6,7,7a-hexahydrobenzimidazol-1-yl]-N-[3-(difluoromethyl)-1-(4-ethylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166732980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).