1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide

C33H35FN4O4S — CID 58474786

About 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide

1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide (PubChem CID 58474786) has the molecular formula C33H35FN4O4S and a molecular weight of 602.73 g/mol. Its IUPAC name is 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide
• PubChem CID: 58474786
• Molecular Formula: C33H35FN4O4S
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.24
• IUPAC Name: 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide
• SMILES: O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC(C(=O)NCCO)C5)cn4)sc23)c(F)c1)CC1CC1
• InChI: InChI=1S/C33H35FN4O4S/c34-26-16-22(15-25(40)14-21-3-4-21)6-8-29(26)42-30-9-10-35-28-17-31(43-32(28)30)27-7-5-23(18-37-27)19-38-12-1-2-24(20-38)33(41)36-11-13-39/h5-10,16-18,21,24,39H,1-4,11-15,19-20H2,(H,36,41)
• InChIKey: XRRRIOJIHIZEIW-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide?

The IUPAC name of 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide (CID 58474786) is 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide.

What is the SMILES notation for 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide?

The canonical SMILES for 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide is O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC(C(=O)NCCO)C5)cn4)sc23)c(F)c1)CC1CC1.

What is the InChIKey of 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide?

The InChIKey is XRRRIOJIHIZEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O4S/c34-26-16-22(15-25(40)14-21-3-4-21)6-8-29(26)42-30-9-10-35-28-17-31(43-32(28)30)27-7-5-23(18-37-27)19-38-12-1-2-24(20-38)33(41)36-11-13-39/h5-10,16-18,21,24,39H,1-4,11-15,19-20H2,(H,36,41).

What are the key properties of 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide?

1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide has a molecular weight of 602.73 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide is sourced from PubChem (CID 58474786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).