3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide

C27H29FN4O3 — CID 177350312

About 3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide

3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide (PubChem CID 177350312) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide
• PubChem CID: 177350312
• Molecular Formula: C27H29FN4O3
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.22
• IUPAC Name: 3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide
• SMILES: CCOc1cc(C(=O)N(CC(C)O)[C@H](C)c2cnc(C)c3cn[nH]c23)ccc1-c1cccc(F)c1
• InChI: InChI=1S/C27H29FN4O3/c1-5-35-25-12-20(9-10-22(25)19-7-6-8-21(28)11-19)27(34)32(15-16(2)33)18(4)24-13-29-17(3)23-14-30-31-26(23)24/h6-14,16,18,33H,5,15H2,1-4H3,(H,30,31)/t16?,18-/m1/s1
• InChIKey: LEROQDNENBIMDU-UHUGOGIASA-N
• XLogP: 5.06
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide?

The IUPAC name of 3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide (CID 177350312) is 3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide.

What is the SMILES notation for 3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide?

The canonical SMILES for 3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide is CCOc1cc(C(=O)N(CC(C)O)[C@H](C)c2cnc(C)c3cn[nH]c23)ccc1-c1cccc(F)c1.

What is the InChIKey of 3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide?

The InChIKey is LEROQDNENBIMDU-UHUGOGIASA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-5-35-25-12-20(9-10-22(25)19-7-6-8-21(28)11-19)27(34)32(15-16(2)33)18(4)24-13-29-17(3)23-14-30-31-26(23)24/h6-14,16,18,33H,5,15H2,1-4H3,(H,30,31)/t16?,18-/m1/s1.

What are the key properties of 3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide?

3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide has a molecular weight of 476.55 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide is sourced from PubChem (CID 177350312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).