3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole

C29H24F2N6 — CID 145252541

About 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole

3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole (PubChem CID 145252541) has the molecular formula C29H24F2N6 and a molecular weight of 494.55 g/mol. Its IUPAC name is 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole.

Molecular Properties

• Compound Name: 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole
• PubChem CID: 145252541
• Molecular Formula: C29H24F2N6
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.20
• IUPAC Name: 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole
• SMILES: FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(C7=CCC=C7)cncc6[nH]5)c4c3)c2)C1
• InChI: InChI=1S/C29H24F2N6/c30-29(31)7-8-37(17-29)16-18-9-21(13-32-12-18)20-5-6-25-23(10-20)28(36-35-25)26-11-22-24(19-3-1-2-4-19)14-33-15-27(22)34-26/h1,3-6,9-15,34H,2,7-8,16-17H2,(H,35,36)
• InChIKey: ADRZDEYKQCDFAV-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole?

The IUPAC name of 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole (CID 145252541) is 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole.

What is the SMILES notation for 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole?

The canonical SMILES for 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole is FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(C7=CCC=C7)cncc6[nH]5)c4c3)c2)C1.

What is the InChIKey of 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole?

The InChIKey is ADRZDEYKQCDFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N6/c30-29(31)7-8-37(17-29)16-18-9-21(13-32-12-18)20-5-6-25-23(10-20)28(36-35-25)26-11-22-24(19-3-1-2-4-19)14-33-15-27(22)34-26/h1,3-6,9-15,34H,2,7-8,16-17H2,(H,35,36).

What are the key properties of 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole?

3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole has a molecular weight of 494.55 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 145252541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).