7-[2-[3-[8-amino-4-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-5,6-dihydrocyclopenta[b]pyridin-7-ol

C24H16F3N5O — CID 155340319

About 7-[2-[3-[8-amino-4-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-5,6-dihydrocyclopenta[b]pyridin-7-ol

7-[2-[3-[8-amino-4-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-5,6-dihydrocyclopenta[b]pyridin-7-ol (PubChem CID 155340319) has the molecular formula C24H16F3N5O and a molecular weight of 447.42 g/mol. Its IUPAC name is 7-[2-[3-[8-amino-4-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-5,6-dihydrocyclopenta[b]pyridin-7-ol.

Molecular Properties

• Compound Name: 7-[2-[3-[8-amino-4-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-5,6-dihydrocyclopenta[b]pyridin-7-ol
• PubChem CID: 155340319
• Molecular Formula: C24H16F3N5O
• Molecular Weight: 447.42 g/mol
• Exact Mass: 447.13
• IUPAC Name: 7-[2-[3-[8-amino-4-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-5,6-dihydrocyclopenta[b]pyridin-7-ol
• SMILES: Nc1nccc2c(C(F)(F)F)nc(-c3cccc(C#CC4(O)CCc5cccnc54)c3)nc12
• InChI: InChI=1S/C24H16F3N5O/c25-24(26,27)20-17-8-12-30-21(28)18(17)31-22(32-20)16-4-1-3-14(13-16)6-9-23(33)10-7-15-5-2-11-29-19(15)23/h1-5,8,11-13,33H,7,10H2,(H2,28,30)
• InChIKey: YBZMMUGYXAEXED-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 97.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.42
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-[8-amino-4-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-5,6-dihydrocyclopenta[b]pyridin-7-ol?

The IUPAC name of 7-[2-[3-[8-amino-4-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-5,6-dihydrocyclopenta[b]pyridin-7-ol (CID 155340319) is 7-[2-[3-[8-amino-4-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-5,6-dihydrocyclopenta[b]pyridin-7-ol.

What is the SMILES notation for 7-[2-[3-[8-amino-4-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-5,6-dihydrocyclopenta[b]pyridin-7-ol?

The canonical SMILES for 7-[2-[3-[8-amino-4-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-5,6-dihydrocyclopenta[b]pyridin-7-ol is Nc1nccc2c(C(F)(F)F)nc(-c3cccc(C#CC4(O)CCc5cccnc54)c3)nc12.

What is the InChIKey of 7-[2-[3-[8-amino-4-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-5,6-dihydrocyclopenta[b]pyridin-7-ol?

The InChIKey is YBZMMUGYXAEXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O/c25-24(26,27)20-17-8-12-30-21(28)18(17)31-22(32-20)16-4-1-3-14(13-16)6-9-23(33)10-7-15-5-2-11-29-19(15)23/h1-5,8,11-13,33H,7,10H2,(H2,28,30).

What are the key properties of 7-[2-[3-[8-amino-4-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-5,6-dihydrocyclopenta[b]pyridin-7-ol?

7-[2-[3-[8-amino-4-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-5,6-dihydrocyclopenta[b]pyridin-7-ol has a molecular weight of 447.42 g/mol, XLogP of 3.87, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[3-[8-amino-4-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-5,6-dihydrocyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 155340319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).