8-(4-chlorophenyl)-6-[2-[2-(dimethylamino)ethyl]indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one

C26H23ClF3N7O — CID 155674881

About 8-(4-chlorophenyl)-6-[2-[2-(dimethylamino)ethyl]indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one

8-(4-chlorophenyl)-6-[2-[2-(dimethylamino)ethyl]indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 155674881) has the molecular formula C26H23ClF3N7O and a molecular weight of 541.97 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-6-[2-[2-(dimethylamino)ethyl]indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(4-chlorophenyl)-6-[2-[2-(dimethylamino)ethyl]indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 155674881
• Molecular Formula: C26H23ClF3N7O
• Molecular Weight: 541.97 g/mol
• Exact Mass: 541.16
• IUPAC Name: 8-(4-chlorophenyl)-6-[2-[2-(dimethylamino)ethyl]indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
• SMILES: CN(C)CCn1cc2cc(-n3cc4cnc(NCC(F)(F)F)nc4c(-c4ccc(Cl)cc4)c3=O)ccc2n1
• InChI: InChI=1S/C26H23ClF3N7O/c1-35(2)9-10-36-13-17-11-20(7-8-21(17)34-36)37-14-18-12-31-25(32-15-26(28,29)30)33-23(18)22(24(37)38)16-3-5-19(27)6-4-16/h3-8,11-14H,9-10,15H2,1-2H3,(H,32,33)
• InChIKey: PHEXIWQZSCXXKP-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.97
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-6-[2-[2-(dimethylamino)ethyl]indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 8-(4-chlorophenyl)-6-[2-[2-(dimethylamino)ethyl]indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one (CID 155674881) is 8-(4-chlorophenyl)-6-[2-[2-(dimethylamino)ethyl]indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(4-chlorophenyl)-6-[2-[2-(dimethylamino)ethyl]indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(4-chlorophenyl)-6-[2-[2-(dimethylamino)ethyl]indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one is CN(C)CCn1cc2cc(-n3cc4cnc(NCC(F)(F)F)nc4c(-c4ccc(Cl)cc4)c3=O)ccc2n1.

What is the InChIKey of 8-(4-chlorophenyl)-6-[2-[2-(dimethylamino)ethyl]indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?

The InChIKey is PHEXIWQZSCXXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N7O/c1-35(2)9-10-36-13-17-11-20(7-8-21(17)34-36)37-14-18-12-31-25(32-15-26(28,29)30)33-23(18)22(24(37)38)16-3-5-19(27)6-4-16/h3-8,11-14H,9-10,15H2,1-2H3,(H,32,33).

What are the key properties of 8-(4-chlorophenyl)-6-[2-[2-(dimethylamino)ethyl]indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?

8-(4-chlorophenyl)-6-[2-[2-(dimethylamino)ethyl]indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 541.97 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chlorophenyl)-6-[2-[2-(dimethylamino)ethyl]indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 155674881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).