5-[5-benzyl-4-(1H-indazol-3-ylamino)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one

C29H23F3N8O — CID 58936046

About 5-[5-benzyl-4-(1H-indazol-3-ylamino)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one

5-[5-benzyl-4-(1H-indazol-3-ylamino)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (PubChem CID 58936046) has the molecular formula C29H23F3N8O and a molecular weight of 556.55 g/mol. Its IUPAC name is 5-[5-benzyl-4-(1H-indazol-3-ylamino)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.

Molecular Properties

• Compound Name: 5-[5-benzyl-4-(1H-indazol-3-ylamino)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
• PubChem CID: 58936046
• Molecular Formula: C29H23F3N8O
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.19
• IUPAC Name: 5-[5-benzyl-4-(1H-indazol-3-ylamino)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
• SMILES: O=c1[nH][nH]c2ccc(-c3nc4c(c(Nc5n[nH]c6ccccc56)n3)N(Cc3ccccc3)CCC4)c(C(F)(F)F)c12
• InChI: InChI=1S/C29H23F3N8O/c30-29(31,32)23-18(12-13-20-22(23)28(41)39-37-20)25-33-21-11-6-14-40(15-16-7-2-1-3-8-16)24(21)27(34-25)35-26-17-9-4-5-10-19(17)36-38-26/h1-5,7-10,12-13H,6,11,14-15H2,(H2,37,39,41)(H2,33,34,35,36,38)
• InChIKey: YJRXHKACGDKFQQ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 118.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-benzyl-4-(1H-indazol-3-ylamino)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?

The IUPAC name of 5-[5-benzyl-4-(1H-indazol-3-ylamino)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one (CID 58936046) is 5-[5-benzyl-4-(1H-indazol-3-ylamino)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one.

What is the SMILES notation for 5-[5-benzyl-4-(1H-indazol-3-ylamino)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?

The canonical SMILES for 5-[5-benzyl-4-(1H-indazol-3-ylamino)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2ccc(-c3nc4c(c(Nc5n[nH]c6ccccc56)n3)N(Cc3ccccc3)CCC4)c(C(F)(F)F)c12.

What is the InChIKey of 5-[5-benzyl-4-(1H-indazol-3-ylamino)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?

The InChIKey is YJRXHKACGDKFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N8O/c30-29(31,32)23-18(12-13-20-22(23)28(41)39-37-20)25-33-21-11-6-14-40(15-16-7-2-1-3-8-16)24(21)27(34-25)35-26-17-9-4-5-10-19(17)36-38-26/h1-5,7-10,12-13H,6,11,14-15H2,(H2,37,39,41)(H2,33,34,35,36,38).

What are the key properties of 5-[5-benzyl-4-(1H-indazol-3-ylamino)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one?

5-[5-benzyl-4-(1H-indazol-3-ylamino)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one has a molecular weight of 556.55 g/mol, XLogP of 5.90, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-benzyl-4-(1H-indazol-3-ylamino)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58936046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).