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

C35H37FN4O5S — CID 58474613

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

tert-butyl N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]carbamate (PubChem CID 58474613) has the molecular formula C35H37FN4O5S and a molecular weight of 644.77 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]pyridine-3-carbonyl]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]pyridine-3-carbonyl]piperidin-4-yl]carbamate
• PubChem CID: 58474613
• Molecular Formula: C35H37FN4O5S
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.25
• IUPAC Name: tert-butyl N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(C(=O)c2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C35H37FN4O5S/c1-35(2,3)45-34(43)39-24-11-14-40(15-12-24)33(42)23-7-8-27(38-20-23)31-19-28-32(46-31)30(10-13-37-28)44-29-9-6-22(18-26(29)36)17-25(41)16-21-4-5-21/h6-10,13,18-21,24H,4-5,11-12,14-17H2,1-3H3,(H,39,43)
• InChIKey: QECXTPOAUWQFON-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	7.33
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]pyridine-3-carbonyl]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]pyridine-3-carbonyl]piperidin-4-yl]carbamate (CID 58474613) is tert-butyl N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]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]pyridine-3-carbonyl]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]pyridine-3-carbonyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)c2ccc(-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]pyridine-3-carbonyl]piperidin-4-yl]carbamate?

The InChIKey is QECXTPOAUWQFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O5S/c1-35(2,3)45-34(43)39-24-11-14-40(15-12-24)33(42)23-7-8-27(38-20-23)31-19-28-32(46-31)30(10-13-37-28)44-29-9-6-22(18-26(29)36)17-25(41)16-21-4-5-21/h6-10,13,18-21,24H,4-5,11-12,14-17H2,1-3H3,(H,39,43).

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]pyridine-3-carbonyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbonyl]piperidin-4-yl]carbamate has a molecular weight of 644.77 g/mol, XLogP of 7.33, 9 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]pyridine-3-carbonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 58474613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).