tert-butyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate

C35H39FN4O4S — CID 58474326

About tert-butyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate (PubChem CID 58474326) has the molecular formula C35H39FN4O4S and a molecular weight of 630.79 g/mol. Its IUPAC name is tert-butyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate
• PubChem CID: 58474326
• Molecular Formula: C35H39FN4O4S
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.27
• IUPAC Name: tert-butyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C35H39FN4O4S/c1-35(2,3)44-34(42)39-25-11-14-40(15-12-25)21-24-6-8-28(38-20-24)32-19-29-33(45-32)31(10-13-37-29)43-30-9-7-23(18-27(30)36)17-26(41)16-22-4-5-22/h6-10,13,18-20,22,25H,4-5,11-12,14-17,21H2,1-3H3,(H,39,42)
• InChIKey: SXNPDERELZRZQF-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.79
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate (CID 58474326) is tert-butyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.

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

The InChIKey is SXNPDERELZRZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O4S/c1-35(2,3)44-34(42)39-25-11-14-40(15-12-25)21-24-6-8-28(38-20-24)32-19-29-33(45-32)31(10-13-37-29)43-30-9-7-23(18-27(30)36)17-26(41)16-22-4-5-22/h6-10,13,18-20,22,25H,4-5,11-12,14-17,21H2,1-3H3,(H,39,42).

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

tert-butyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate has a molecular weight of 630.79 g/mol, XLogP of 7.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 58474326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).