1-[(3R)-3-[7-[2-(dimethylamino)ethoxy]-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]but-2-yn-1-one

C32H34FN5O4 — CID 130247731

About 1-[(3R)-3-[7-[2-(dimethylamino)ethoxy]-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]but-2-yn-1-one

1-[(3R)-3-[7-[2-(dimethylamino)ethoxy]-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 130247731) has the molecular formula C32H34FN5O4 and a molecular weight of 571.65 g/mol. Its IUPAC name is 1-[(3R)-3-[7-[2-(dimethylamino)ethoxy]-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[7-[2-(dimethylamino)ethoxy]-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]but-2-yn-1-one
• PubChem CID: 130247731
• Molecular Formula: C32H34FN5O4
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.26
• IUPAC Name: 1-[(3R)-3-[7-[2-(dimethylamino)ethoxy]-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OCCN(C)C)c32)C1
• InChI: InChI=1S/C32H34FN5O4/c1-5-8-29(39)37-16-7-9-23(21-37)38-32-25(19-34-20-28(32)41-18-17-36(2)3)31(35-38)22-12-14-24(15-13-22)42-27-11-6-10-26(40-4)30(27)33/h6,10-15,19-20,23H,7,9,16-18,21H2,1-4H3/t23-/m1/s1
• InChIKey: QOUPODPZNWFCHJ-HSZRJFAPSA-N
• XLogP: 5.17
• TPSA: 81.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[7-[2-(dimethylamino)ethoxy]-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[(3R)-3-[7-[2-(dimethylamino)ethoxy]-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]but-2-yn-1-one (CID 130247731) is 1-[(3R)-3-[7-[2-(dimethylamino)ethoxy]-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[(3R)-3-[7-[2-(dimethylamino)ethoxy]-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[(3R)-3-[7-[2-(dimethylamino)ethoxy]-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OCCN(C)C)c32)C1.

What is the InChIKey of 1-[(3R)-3-[7-[2-(dimethylamino)ethoxy]-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]but-2-yn-1-one?

The InChIKey is QOUPODPZNWFCHJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H34FN5O4/c1-5-8-29(39)37-16-7-9-23(21-37)38-32-25(19-34-20-28(32)41-18-17-36(2)3)31(35-38)22-12-14-24(15-13-22)42-27-11-6-10-26(40-4)30(27)33/h6,10-15,19-20,23H,7,9,16-18,21H2,1-4H3/t23-/m1/s1.

What are the key properties of 1-[(3R)-3-[7-[2-(dimethylamino)ethoxy]-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]but-2-yn-1-one?

1-[(3R)-3-[7-[2-(dimethylamino)ethoxy]-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 571.65 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[7-[2-(dimethylamino)ethoxy]-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 130247731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).