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

C31H34FN5O4 — CID 130247389

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]prop-2-en-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]prop-2-en-1-one (PubChem CID 130247389) has the molecular formula C31H34FN5O4 and a molecular weight of 559.64 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]prop-2-en-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]prop-2-en-1-one
• PubChem CID: 130247389
• Molecular Formula: C31H34FN5O4
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.26
• 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]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OCCN(C)C)c32)C1
• InChI: InChI=1S/C31H34FN5O4/c1-5-28(38)36-15-7-8-22(20-36)37-31-24(18-33-19-27(31)40-17-16-35(2)3)30(34-37)21-11-13-23(14-12-21)41-26-10-6-9-25(39-4)29(26)32/h5-6,9-14,18-19,22H,1,7-8,15-17,20H2,2-4H3/t22-/m1/s1
• InChIKey: JWHGVDADTRRKGR-JOCHJYFZSA-N
• XLogP: 5.33
• TPSA: 81.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[2-(dimethylamino)ethoxy]-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-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]prop-2-en-1-one (CID 130247389) 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]prop-2-en-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]prop-2-en-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]prop-2-en-1-one is C=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]prop-2-en-1-one?

The InChIKey is JWHGVDADTRRKGR-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H34FN5O4/c1-5-28(38)36-15-7-8-22(20-36)37-31-24(18-33-19-27(31)40-17-16-35(2)3)30(34-37)21-11-13-23(14-12-21)41-26-10-6-9-25(39-4)29(26)32/h5-6,9-14,18-19,22H,1,7-8,15-17,20H2,2-4H3/t22-/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]prop-2-en-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]prop-2-en-1-one has a molecular weight of 559.64 g/mol, XLogP of 5.33, 10 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]prop-2-en-1-one is sourced from PubChem (CID 130247389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).