[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone

C29H35F2N5O3 — CID 134296655

About [7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone

[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 134296655) has the molecular formula C29H35F2N5O3 and a molecular weight of 539.63 g/mol. Its IUPAC name is [7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone
• PubChem CID: 134296655
• Molecular Formula: C29H35F2N5O3
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.27
• IUPAC Name: [7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone
• SMILES: CC(C)(C)c1cc(C2CCC(F)(F)CC2)nc2cc(C(=O)N3CCN(C(=O)c4ncccn4)CC3(C)C)oc12
• InChI: InChI=1S/C29H35F2N5O3/c1-27(2,3)19-15-20(18-7-9-29(30,31)10-8-18)34-21-16-22(39-23(19)21)25(37)36-14-13-35(17-28(36,4)5)26(38)24-32-11-6-12-33-24/h6,11-12,15-16,18H,7-10,13-14,17H2,1-5H3
• InChIKey: CXIGASRDMRPDFF-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 92.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone?

The IUPAC name of [7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone (CID 134296655) is [7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone.

What is the SMILES notation for [7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone?

The canonical SMILES for [7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone is CC(C)(C)c1cc(C2CCC(F)(F)CC2)nc2cc(C(=O)N3CCN(C(=O)c4ncccn4)CC3(C)C)oc12.

What is the InChIKey of [7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone?

The InChIKey is CXIGASRDMRPDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O3/c1-27(2,3)19-15-20(18-7-9-29(30,31)10-8-18)34-21-16-22(39-23(19)21)25(37)36-14-13-35(17-28(36,4)5)26(38)24-32-11-6-12-33-24/h6,11-12,15-16,18H,7-10,13-14,17H2,1-5H3.

What are the key properties of [7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone?

[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 539.63 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 134296655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).