3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-5-(4-methyl-3-pyridinyl)-1H-indazole

C33H31FN6O — CID 137033902

About 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-5-(4-methyl-3-pyridinyl)-1H-indazole

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-5-(4-methyl-3-pyridinyl)-1H-indazole (PubChem CID 137033902) has the molecular formula C33H31FN6O and a molecular weight of 546.65 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-5-(4-methyl-3-pyridinyl)-1H-indazole.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-5-(4-methyl-3-pyridinyl)-1H-indazole
• PubChem CID: 137033902
• Molecular Formula: C33H31FN6O
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.25
• IUPAC Name: 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-5-(4-methyl-3-pyridinyl)-1H-indazole
• SMILES: Cc1ccncc1-c1cc2c(-c3cc4c(-c5cc(F)cc(OCCN6CCCC6)c5)nccc4[nH]3)n[nH]c2cc1C
• InChI: InChI=1S/C33H31FN6O/c1-20-5-7-35-19-28(20)25-17-26-30(13-21(25)2)38-39-33(26)31-18-27-29(37-31)6-8-36-32(27)22-14-23(34)16-24(15-22)41-12-11-40-9-3-4-10-40/h5-8,13-19,37H,3-4,9-12H2,1-2H3,(H,38,39)
• InChIKey: DGQHBVCIKQICCM-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-5-(4-methyl-3-pyridinyl)-1H-indazole?

The IUPAC name of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-5-(4-methyl-3-pyridinyl)-1H-indazole (CID 137033902) is 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-5-(4-methyl-3-pyridinyl)-1H-indazole.

What is the SMILES notation for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-5-(4-methyl-3-pyridinyl)-1H-indazole?

The canonical SMILES for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-5-(4-methyl-3-pyridinyl)-1H-indazole is Cc1ccncc1-c1cc2c(-c3cc4c(-c5cc(F)cc(OCCN6CCCC6)c5)nccc4[nH]3)n[nH]c2cc1C.

What is the InChIKey of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-5-(4-methyl-3-pyridinyl)-1H-indazole?

The InChIKey is DGQHBVCIKQICCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O/c1-20-5-7-35-19-28(20)25-17-26-30(13-21(25)2)38-39-33(26)31-18-27-29(37-31)6-8-36-32(27)22-14-23(34)16-24(15-22)41-12-11-40-9-3-4-10-40/h5-8,13-19,37H,3-4,9-12H2,1-2H3,(H,38,39).

What are the key properties of 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-5-(4-methyl-3-pyridinyl)-1H-indazole?

3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-5-(4-methyl-3-pyridinyl)-1H-indazole has a molecular weight of 546.65 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-6-methyl-5-(4-methyl-3-pyridinyl)-1H-indazole is sourced from PubChem (CID 137033902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).