N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide

C34H39ClF2N6O2 — CID 154683621

About N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide

N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 154683621) has the molecular formula C34H39ClF2N6O2 and a molecular weight of 637.18 g/mol. Its IUPAC name is N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide
• PubChem CID: 154683621
• Molecular Formula: C34H39ClF2N6O2
• Molecular Weight: 637.18 g/mol
• Exact Mass: 636.28
• IUPAC Name: N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide
• SMILES: CC(C)(C)c1noc(C23CCC(CN(C(=O)C4CCC(F)(F)CC4)c4cccc(-c5cnn6cc(Cl)cnc56)c4)(CC2)CC3)n1
• InChI: InChI=1S/C34H39ClF2N6O2/c1-31(2,3)29-40-30(45-41-29)33-14-11-32(12-15-33,13-16-33)21-42(28(44)22-7-9-34(36,37)10-8-22)25-6-4-5-23(17-25)26-19-39-43-20-24(35)18-38-27(26)43/h4-6,17-20,22H,7-16,21H2,1-3H3
• InChIKey: GWGHTJHOHLDHFE-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 89.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.18
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide (CID 154683621) is N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide?

The canonical SMILES for N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide is CC(C)(C)c1noc(C23CCC(CN(C(=O)C4CCC(F)(F)CC4)c4cccc(-c5cnn6cc(Cl)cnc56)c4)(CC2)CC3)n1.

What is the InChIKey of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide?

The InChIKey is GWGHTJHOHLDHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClF2N6O2/c1-31(2,3)29-40-30(45-41-29)33-14-11-32(12-15-33,13-16-33)21-42(28(44)22-7-9-34(36,37)10-8-22)25-6-4-5-23(17-25)26-19-39-43-20-24(35)18-38-27(26)43/h4-6,17-20,22H,7-16,21H2,1-3H3.

What are the key properties of N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide?

N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 637.18 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 154683621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).