4-[[5-(cyclobutadienyl)-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol

C24H20F3N7O — CID 118224985

About 4-[[5-(cyclobutadienyl)-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol

4-[[5-(cyclobutadienyl)-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol (PubChem CID 118224985) has the molecular formula C24H20F3N7O and a molecular weight of 479.47 g/mol. Its IUPAC name is 4-[[5-(cyclobutadienyl)-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 4-[[5-(cyclobutadienyl)-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol
• PubChem CID: 118224985
• Molecular Formula: C24H20F3N7O
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.17
• IUPAC Name: 4-[[5-(cyclobutadienyl)-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol
• SMILES: CN(c1nc(-c2ccnc3[nH]c(C(F)(F)F)cc23)nc2cncc(C3=CC=C3)c12)C1CNCC1O
• InChI: InChI=1S/C24H20F3N7O/c1-34(17-10-29-11-18(17)35)23-20-15(12-3-2-4-12)8-28-9-16(20)31-22(33-23)13-5-6-30-21-14(13)7-19(32-21)24(25,26)27/h2-9,17-18,29,35H,10-11H2,1H3,(H,30,32)
• InChIKey: VBGMJUUCGJOQQL-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 102.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(cyclobutadienyl)-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol?

The IUPAC name of 4-[[5-(cyclobutadienyl)-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol (CID 118224985) is 4-[[5-(cyclobutadienyl)-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol.

What is the SMILES notation for 4-[[5-(cyclobutadienyl)-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol?

The canonical SMILES for 4-[[5-(cyclobutadienyl)-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol is CN(c1nc(-c2ccnc3[nH]c(C(F)(F)F)cc23)nc2cncc(C3=CC=C3)c12)C1CNCC1O.

What is the InChIKey of 4-[[5-(cyclobutadienyl)-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol?

The InChIKey is VBGMJUUCGJOQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O/c1-34(17-10-29-11-18(17)35)23-20-15(12-3-2-4-12)8-28-9-16(20)31-22(33-23)13-5-6-30-21-14(13)7-19(32-21)24(25,26)27/h2-9,17-18,29,35H,10-11H2,1H3,(H,30,32).

What are the key properties of 4-[[5-(cyclobutadienyl)-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol?

4-[[5-(cyclobutadienyl)-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol has a molecular weight of 479.47 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(cyclobutadienyl)-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol is sourced from PubChem (CID 118224985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).