4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-(cyclobutadienyl)-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine

C30H25FN8 — CID 118388391

About 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-(cyclobutadienyl)-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine

4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-(cyclobutadienyl)-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine (PubChem CID 118388391) has the molecular formula C30H25FN8 and a molecular weight of 516.58 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-(cyclobutadienyl)-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-(cyclobutadienyl)-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
• PubChem CID: 118388391
• Molecular Formula: C30H25FN8
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.22
• IUPAC Name: 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-(cyclobutadienyl)-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
• SMILES: Fc1cccnc1-c1cc2c(-c3nc(N4CCC5NCCCC54)c4c(C5=CC=C5)cncc4n3)ccnc2[nH]1
• InChI: InChI=1S/C30H25FN8/c31-21-6-2-11-34-27(21)23-14-19-18(8-12-35-28(19)36-23)29-37-24-16-32-15-20(17-4-1-5-17)26(24)30(38-29)39-13-9-22-25(39)7-3-10-33-22/h1-2,4-6,8,11-12,14-16,22,25,33H,3,7,9-10,13H2,(H,35,36)
• InChIKey: JAVGEIWLSIVVBH-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-(cyclobutadienyl)-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine?

The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-(cyclobutadienyl)-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine (CID 118388391) is 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-(cyclobutadienyl)-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine.

What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-(cyclobutadienyl)-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine?

The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-(cyclobutadienyl)-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine is Fc1cccnc1-c1cc2c(-c3nc(N4CCC5NCCCC54)c4c(C5=CC=C5)cncc4n3)ccnc2[nH]1.

What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-(cyclobutadienyl)-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine?

The InChIKey is JAVGEIWLSIVVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN8/c31-21-6-2-11-34-27(21)23-14-19-18(8-12-35-28(19)36-23)29-37-24-16-32-15-20(17-4-1-5-17)26(24)30(38-29)39-13-9-22-25(39)7-3-10-33-22/h1-2,4-6,8,11-12,14-16,22,25,33H,3,7,9-10,13H2,(H,35,36).

What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-(cyclobutadienyl)-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine?

4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-(cyclobutadienyl)-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine has a molecular weight of 516.58 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)-5-(cyclobutadienyl)-2-[2-(3-fluoro-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 118388391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).