3-fluoro-5-[2-[6'-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]spiro[cyclopropane-1,3'-isoindole]-1'-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol

C33H28FN5O — CID 145252809

About 3-fluoro-5-[2-[6'-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]spiro[cyclopropane-1,3'-isoindole]-1'-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol

3-fluoro-5-[2-[6'-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]spiro[cyclopropane-1,3'-isoindole]-1'-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol (PubChem CID 145252809) has the molecular formula C33H28FN5O and a molecular weight of 529.62 g/mol. Its IUPAC name is 3-fluoro-5-[2-[6'-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]spiro[cyclopropane-1,3'-isoindole]-1'-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol.

Molecular Properties

• Compound Name: 3-fluoro-5-[2-[6'-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]spiro[cyclopropane-1,3'-isoindole]-1'-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol
• PubChem CID: 145252809
• Molecular Formula: C33H28FN5O
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.23
• IUPAC Name: 3-fluoro-5-[2-[6'-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]spiro[cyclopropane-1,3'-isoindole]-1'-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol
• SMILES: Oc1cc(F)cc(-c2cncc3[nH]c(C4=NC5(CC5)c5ccc(-c6cncc(CN7CCCC7)c6)cc54)cc23)c1
• InChI: InChI=1S/C33H28FN5O/c34-24-10-22(11-25(40)13-24)28-17-36-18-31-26(28)14-30(37-31)32-27-12-21(3-4-29(27)33(38-32)5-6-33)23-9-20(15-35-16-23)19-39-7-1-2-8-39/h3-4,9-18,37,40H,1-2,5-8,19H2
• InChIKey: XDBJGPYUAYFDPB-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 77.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[6'-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]spiro[cyclopropane-1,3'-isoindole]-1'-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol?

The IUPAC name of 3-fluoro-5-[2-[6'-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]spiro[cyclopropane-1,3'-isoindole]-1'-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol (CID 145252809) is 3-fluoro-5-[2-[6'-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]spiro[cyclopropane-1,3'-isoindole]-1'-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol.

What is the SMILES notation for 3-fluoro-5-[2-[6'-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]spiro[cyclopropane-1,3'-isoindole]-1'-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol?

The canonical SMILES for 3-fluoro-5-[2-[6'-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]spiro[cyclopropane-1,3'-isoindole]-1'-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol is Oc1cc(F)cc(-c2cncc3[nH]c(C4=NC5(CC5)c5ccc(-c6cncc(CN7CCCC7)c6)cc54)cc23)c1.

What is the InChIKey of 3-fluoro-5-[2-[6'-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]spiro[cyclopropane-1,3'-isoindole]-1'-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol?

The InChIKey is XDBJGPYUAYFDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O/c34-24-10-22(11-25(40)13-24)28-17-36-18-31-26(28)14-30(37-31)32-27-12-21(3-4-29(27)33(38-32)5-6-33)23-9-20(15-35-16-23)19-39-7-1-2-8-39/h3-4,9-18,37,40H,1-2,5-8,19H2.

What are the key properties of 3-fluoro-5-[2-[6'-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]spiro[cyclopropane-1,3'-isoindole]-1'-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol?

3-fluoro-5-[2-[6'-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]spiro[cyclopropane-1,3'-isoindole]-1'-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol has a molecular weight of 529.62 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[2-[6'-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]spiro[cyclopropane-1,3'-isoindole]-1'-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol is sourced from PubChem (CID 145252809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).