2-[5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexan-5-yl]-3H-benzimidazole-5-carbonitrile

C27H22F3N7 — CID 155390627

About 2-[5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexan-5-yl]-3H-benzimidazole-5-carbonitrile

2-[5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexan-5-yl]-3H-benzimidazole-5-carbonitrile (PubChem CID 155390627) has the molecular formula C27H22F3N7 and a molecular weight of 501.52 g/mol. Its IUPAC name is 2-[5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexan-5-yl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexan-5-yl]-3H-benzimidazole-5-carbonitrile
• PubChem CID: 155390627
• Molecular Formula: C27H22F3N7
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.19
• IUPAC Name: 2-[5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexan-5-yl]-3H-benzimidazole-5-carbonitrile
• SMILES: N#Cc1ccc2nc(C3(c4ccc5c(n4)CCCN5c4ccnc(C(F)(F)F)n4)CC4(CC4)C3)[nH]c2c1
• InChI: InChI=1S/C27H22F3N7/c28-27(29,30)24-32-10-7-22(36-24)37-11-1-2-18-20(37)5-6-21(33-18)26(14-25(15-26)8-9-25)23-34-17-4-3-16(13-31)12-19(17)35-23/h3-7,10,12H,1-2,8-9,11,14-15H2,(H,34,35)
• InChIKey: PCBJXLAJDRFBEY-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 94.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexan-5-yl]-3H-benzimidazole-5-carbonitrile?

The IUPAC name of 2-[5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexan-5-yl]-3H-benzimidazole-5-carbonitrile (CID 155390627) is 2-[5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexan-5-yl]-3H-benzimidazole-5-carbonitrile.

What is the SMILES notation for 2-[5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexan-5-yl]-3H-benzimidazole-5-carbonitrile?

The canonical SMILES for 2-[5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexan-5-yl]-3H-benzimidazole-5-carbonitrile is N#Cc1ccc2nc(C3(c4ccc5c(n4)CCCN5c4ccnc(C(F)(F)F)n4)CC4(CC4)C3)[nH]c2c1.

What is the InChIKey of 2-[5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexan-5-yl]-3H-benzimidazole-5-carbonitrile?

The InChIKey is PCBJXLAJDRFBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7/c28-27(29,30)24-32-10-7-22(36-24)37-11-1-2-18-20(37)5-6-21(33-18)26(14-25(15-26)8-9-25)23-34-17-4-3-16(13-31)12-19(17)35-23/h3-7,10,12H,1-2,8-9,11,14-15H2,(H,34,35).

What are the key properties of 2-[5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexan-5-yl]-3H-benzimidazole-5-carbonitrile?

2-[5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexan-5-yl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 501.52 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[2-(trifluoromethyl)pyrimidin-4-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexan-5-yl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 155390627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).