1-[(3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C26H22ClFN4O3 — CID 130247395

About 1-[(3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130247395) has the molecular formula C26H22ClFN4O3 and a molecular weight of 492.94 g/mol. Its IUPAC name is 1-[(3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 130247395
• Molecular Formula: C26H22ClFN4O3
• Molecular Weight: 492.94 g/mol
• Exact Mass: 492.14
• IUPAC Name: 1-[(3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(Cl)c32)C1
• InChI: InChI=1S/C26H22ClFN4O3/c1-3-23(33)31-12-11-17(15-31)32-26-19(13-29-14-20(26)27)25(30-32)16-7-9-18(10-8-16)35-22-6-4-5-21(34-2)24(22)28/h3-10,13-14,17H,1,11-12,15H2,2H3/t17-/m1/s1
• InChIKey: CAMYVDDBRNSKBL-QGZVFWFLSA-N
• XLogP: 5.65
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.94
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 130247395) is 1-[(3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(Cl)c32)C1.

What is the InChIKey of 1-[(3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is CAMYVDDBRNSKBL-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H22ClFN4O3/c1-3-23(33)31-12-11-17(15-31)32-26-19(13-29-14-20(26)27)25(30-32)16-7-9-18(10-8-16)35-22-6-4-5-21(34-2)24(22)28/h3-10,13-14,17H,1,11-12,15H2,2H3/t17-/m1/s1.

What are the key properties of 1-[(3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 492.94 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130247395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).