2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-(1-methyltriazol-4-yl)-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine

C28H29F3N8O — CID 177137232

About 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-(1-methyltriazol-4-yl)-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine

2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-(1-methyltriazol-4-yl)-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine (PubChem CID 177137232) has the molecular formula C28H29F3N8O and a molecular weight of 550.59 g/mol. Its IUPAC name is 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-(1-methyltriazol-4-yl)-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-(1-methyltriazol-4-yl)-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine
• PubChem CID: 177137232
• Molecular Formula: C28H29F3N8O
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.24
• IUPAC Name: 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-(1-methyltriazol-4-yl)-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine
• SMILES: Cc1nc2nc(C3CCOC(c4cnn(C5CC5)c4)C3)nc(C34CC(C(F)(F)F)(C3)C4)c2cc1-c1cn(C)nn1
• InChI: InChI=1S/C28H29F3N8O/c1-15-19(21-11-38(2)37-36-21)8-20-23(26-12-27(13-26,14-26)28(29,30)31)34-24(35-25(20)33-15)16-5-6-40-22(7-16)17-9-32-39(10-17)18-3-4-18/h8-11,16,18,22H,3-7,12-14H2,1-2H3
• InChIKey: CAOFJNXMYGCAIT-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 96.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-(1-methyltriazol-4-yl)-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine?

The IUPAC name of 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-(1-methyltriazol-4-yl)-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine (CID 177137232) is 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-(1-methyltriazol-4-yl)-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine.

What is the SMILES notation for 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-(1-methyltriazol-4-yl)-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine?

The canonical SMILES for 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-(1-methyltriazol-4-yl)-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine is Cc1nc2nc(C3CCOC(c4cnn(C5CC5)c4)C3)nc(C34CC(C(F)(F)F)(C3)C4)c2cc1-c1cn(C)nn1.

What is the InChIKey of 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-(1-methyltriazol-4-yl)-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine?

The InChIKey is CAOFJNXMYGCAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O/c1-15-19(21-11-38(2)37-36-21)8-20-23(26-12-27(13-26,14-26)28(29,30)31)34-24(35-25(20)33-15)16-5-6-40-22(7-16)17-9-32-39(10-17)18-3-4-18/h8-11,16,18,22H,3-7,12-14H2,1-2H3.

What are the key properties of 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-(1-methyltriazol-4-yl)-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine?

2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-(1-methyltriazol-4-yl)-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine has a molecular weight of 550.59 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-6-(1-methyltriazol-4-yl)-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-d]pyrimidine is sourced from PubChem (CID 177137232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).