1-[3-(difluoromethoxy)-4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile

C28H28F2N6O2 — CID 158918025

About 1-[3-(difluoromethoxy)-4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile

1-[3-(difluoromethoxy)-4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile (PubChem CID 158918025) has the molecular formula C28H28F2N6O2 and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-(difluoromethoxy)-4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile
• PubChem CID: 158918025
• Molecular Formula: C28H28F2N6O2
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.22
• IUPAC Name: 1-[3-(difluoromethoxy)-4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile
• SMILES: CC1(C)CCc2ncc(-c3ccnc(Nc4ccc(C(=O)N5CCC(C#N)CC5)cc4OC(F)F)n3)cc21
• InChI: InChI=1S/C28H28F2N6O2/c1-28(2)9-5-22-20(28)13-19(16-33-22)21-6-10-32-27(34-21)35-23-4-3-18(14-24(23)38-26(29)30)25(37)36-11-7-17(15-31)8-12-36/h3-4,6,10,13-14,16-17,26H,5,7-9,11-12H2,1-2H3,(H,32,34,35)
• InChIKey: JHMDCJWBLXIANA-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 104.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile?

The IUPAC name of 1-[3-(difluoromethoxy)-4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile (CID 158918025) is 1-[3-(difluoromethoxy)-4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile.

What is the SMILES notation for 1-[3-(difluoromethoxy)-4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile?

The canonical SMILES for 1-[3-(difluoromethoxy)-4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile is CC1(C)CCc2ncc(-c3ccnc(Nc4ccc(C(=O)N5CCC(C#N)CC5)cc4OC(F)F)n3)cc21.

What is the InChIKey of 1-[3-(difluoromethoxy)-4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile?

The InChIKey is JHMDCJWBLXIANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O2/c1-28(2)9-5-22-20(28)13-19(16-33-22)21-6-10-32-27(34-21)35-23-4-3-18(14-24(23)38-26(29)30)25(37)36-11-7-17(15-31)8-12-36/h3-4,6,10,13-14,16-17,26H,5,7-9,11-12H2,1-2H3,(H,32,34,35).

What are the key properties of 1-[3-(difluoromethoxy)-4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile?

1-[3-(difluoromethoxy)-4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile has a molecular weight of 518.57 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(difluoromethoxy)-4-[[4-(5,5-dimethyl-6,7-dihydrocyclopenta[b]pyridin-3-yl)pyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 158918025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).