2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine

C28H23ClF3N7 — CID 118234580

About 2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine

2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine (PubChem CID 118234580) has the molecular formula C28H23ClF3N7 and a molecular weight of 549.99 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine
• PubChem CID: 118234580
• Molecular Formula: C28H23ClF3N7
• Molecular Weight: 549.99 g/mol
• Exact Mass: 549.17
• IUPAC Name: 2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine
• SMILES: FC(F)(F)[C@H]1CN(c2nc(-c3ccnc4[nH]c(-c5ccccc5Cl)cc34)nc3cncc(C4CC4)c23)CCN1
• InChI: InChI=1S/C28H23ClF3N7/c29-20-4-2-1-3-17(20)21-11-18-16(7-8-35-25(18)36-21)26-37-22-13-33-12-19(15-5-6-15)24(22)27(38-26)39-10-9-34-23(14-39)28(30,31)32/h1-4,7-8,11-13,15,23,34H,5-6,9-10,14H2,(H,35,36)/t23-/m1/s1
• InChIKey: CQNVEOSPARWCCH-HSZRJFAPSA-N
• XLogP: 6.11
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.99
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine?

The IUPAC name of 2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine (CID 118234580) is 2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine.

What is the SMILES notation for 2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine?

The canonical SMILES for 2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine is FC(F)(F)[C@H]1CN(c2nc(-c3ccnc4[nH]c(-c5ccccc5Cl)cc34)nc3cncc(C4CC4)c23)CCN1.

What is the InChIKey of 2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine?

The InChIKey is CQNVEOSPARWCCH-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H23ClF3N7/c29-20-4-2-1-3-17(20)21-11-18-16(7-8-35-25(18)36-21)26-37-22-13-33-12-19(15-5-6-15)24(22)27(38-26)39-10-9-34-23(14-39)28(30,31)32/h1-4,7-8,11-13,15,23,34H,5-6,9-10,14H2,(H,35,36)/t23-/m1/s1.

What are the key properties of 2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine?

2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine has a molecular weight of 549.99 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 118234580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).