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

C29H29FN4O4 — CID 139465224

About 1-[(3R)-3-[7-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-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 139465224) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is 1-[(3R)-3-[7-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-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: 139465224
• Molecular Formula: C29H29FN4O4
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.22
• IUPAC Name: 1-[(3R)-3-[7-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(OCC)c32)C1
• InChI: InChI=1S/C29H29FN4O4/c1-4-26(35)33-15-7-8-20(18-33)34-29-22(16-31-17-25(29)37-5-2)28(32-34)19-11-13-21(14-12-19)38-24-10-6-9-23(36-3)27(24)30/h4,6,9-14,16-17,20H,1,5,7-8,15,18H2,2-3H3/t20-/m1/s1
• InChIKey: FKGPVYDRKKDRSR-HXUWFJFHSA-N
• XLogP: 5.79
• TPSA: 78.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-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-ethoxy-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 139465224) is 1-[(3R)-3-[7-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-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-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(OCC)c32)C1.

What is the InChIKey of 1-[(3R)-3-[7-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 FKGPVYDRKKDRSR-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-4-26(35)33-15-7-8-20(18-33)34-29-22(16-31-17-25(29)37-5-2)28(32-34)19-11-13-21(14-12-19)38-24-10-6-9-23(36-3)27(24)30/h4,6,9-14,16-17,20H,1,5,7-8,15,18H2,2-3H3/t20-/m1/s1.

What are the key properties of 1-[(3R)-3-[7-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-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 516.57 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[7-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 139465224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).