(3-fluoro-4-isoquinolin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

C33H29FN8O — CID 71205872

About (3-fluoro-4-isoquinolin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

(3-fluoro-4-isoquinolin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (PubChem CID 71205872) has the molecular formula C33H29FN8O and a molecular weight of 572.65 g/mol. Its IUPAC name is (3-fluoro-4-isoquinolin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-fluoro-4-isoquinolin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 71205872
• Molecular Formula: C33H29FN8O
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.24
• IUPAC Name: (3-fluoro-4-isoquinolin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
• SMILES: O=C(c1ccc(-c2ccc3cnccc3c2)c(F)c1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
• InChI: InChI=1S/C33H29FN8O/c34-30-14-23(3-4-28(30)22-1-2-24-15-35-9-5-21(24)13-22)33(43)40-11-7-26(8-12-40)41-18-27(19-41)42-17-25(16-39-42)31-29-6-10-36-32(29)38-20-37-31/h1-6,9-10,13-17,20,26-27H,7-8,11-12,18-19H2,(H,36,37,38)
• InChIKey: XCRBKKLFRCRHDE-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 95.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-isoquinolin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of (3-fluoro-4-isoquinolin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (CID 71205872) is (3-fluoro-4-isoquinolin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (3-fluoro-4-isoquinolin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for (3-fluoro-4-isoquinolin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is O=C(c1ccc(-c2ccc3cnccc3c2)c(F)c1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.

What is the InChIKey of (3-fluoro-4-isoquinolin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?

The InChIKey is XCRBKKLFRCRHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN8O/c34-30-14-23(3-4-28(30)22-1-2-24-15-35-9-5-21(24)13-22)33(43)40-11-7-26(8-12-40)41-18-27(19-41)42-17-25(16-39-42)31-29-6-10-36-32(29)38-20-37-31/h1-6,9-10,13-17,20,26-27H,7-8,11-12,18-19H2,(H,36,37,38).

What are the key properties of (3-fluoro-4-isoquinolin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?

(3-fluoro-4-isoquinolin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 572.65 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-4-isoquinolin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 71205872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).