3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol

C30H25FN6O — CID 137114051

About 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol

3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol (PubChem CID 137114051) has the molecular formula C30H25FN6O and a molecular weight of 504.57 g/mol. Its IUPAC name is 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol.

Molecular Properties

• Compound Name: 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol
• PubChem CID: 137114051
• Molecular Formula: C30H25FN6O
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.21
• IUPAC Name: 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol
• SMILES: Oc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C30H25FN6O/c31-22-10-20(11-23(38)13-22)29-25-14-28(34-26(25)5-6-33-29)30-24-12-19(3-4-27(24)35-36-30)21-9-18(15-32-16-21)17-37-7-1-2-8-37/h3-6,9-16,34,38H,1-2,7-8,17H2,(H,35,36)
• InChIKey: JHCRMBDGDJTZRB-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 93.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol?

The IUPAC name of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol (CID 137114051) is 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol.

What is the SMILES notation for 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol?

The canonical SMILES for 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol is Oc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1.

What is the InChIKey of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol?

The InChIKey is JHCRMBDGDJTZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O/c31-22-10-20(11-23(38)13-22)29-25-14-28(34-26(25)5-6-33-29)30-24-12-19(3-4-27(24)35-36-30)21-9-18(15-32-16-21)17-37-7-1-2-8-37/h3-6,9-16,34,38H,1-2,7-8,17H2,(H,35,36).

What are the key properties of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol?

3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol has a molecular weight of 504.57 g/mol, XLogP of 6.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol is sourced from PubChem (CID 137114051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).