4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazoline

C31H29F3N8 — CID 155327507

About 4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazoline

4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazoline (PubChem CID 155327507) has the molecular formula C31H29F3N8 and a molecular weight of 570.62 g/mol. Its IUPAC name is 4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazoline.

Molecular Properties

• Compound Name: 4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazoline
• PubChem CID: 155327507
• Molecular Formula: C31H29F3N8
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.25
• IUPAC Name: 4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazoline
• SMILES: Cc1cc(CCc2nc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(C(F)(F)F)nc4)nc3)nc3ccccc23)n[nH]1
• InChI: InChI=1S/C31H29F3N8/c1-19-12-22(40-39-19)8-9-27-25-4-2-3-5-26(25)37-30(38-27)21-7-11-29(36-15-21)41-17-23-13-24(18-41)42(23)16-20-6-10-28(35-14-20)31(32,33)34/h2-7,10-12,14-15,23-24H,8-9,13,16-18H2,1H3,(H,39,40)
• InChIKey: COLHPDCMUFLFBG-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazoline?

The IUPAC name of 4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazoline (CID 155327507) is 4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazoline.

What is the SMILES notation for 4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazoline?

The canonical SMILES for 4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazoline is Cc1cc(CCc2nc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(C(F)(F)F)nc4)nc3)nc3ccccc23)n[nH]1.

What is the InChIKey of 4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazoline?

The InChIKey is COLHPDCMUFLFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8/c1-19-12-22(40-39-19)8-9-27-25-4-2-3-5-26(25)37-30(38-27)21-7-11-29(36-15-21)41-17-23-13-24(18-41)42(23)16-20-6-10-28(35-14-20)31(32,33)34/h2-7,10-12,14-15,23-24H,8-9,13,16-18H2,1H3,(H,39,40).

What are the key properties of 4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazoline?

4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazoline has a molecular weight of 570.62 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]-2-[6-[6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazoline is sourced from PubChem (CID 155327507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).