tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

C33H39ClFN3O5 — CID 144796021

About tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 144796021) has the molecular formula C33H39ClFN3O5 and a molecular weight of 612.14 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
• PubChem CID: 144796021
• Molecular Formula: C33H39ClFN3O5
• Molecular Weight: 612.14 g/mol
• Exact Mass: 611.26
• IUPAC Name: tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
• SMILES: COc1cc(C(=O)NCC(C)c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1
• InChI: InChI=1S/C33H39ClFN3O5/c1-19(18-36-30(39)21-9-13-28(29(15-21)41-7)42-23-10-11-23)26-16-22(33(5,6)38-31(40)43-32(2,3)4)17-27(37-26)20-8-12-25(35)24(34)14-20/h8-9,12-17,19,23H,10-11,18H2,1-7H3,(H,36,39)(H,38,40)
• InChIKey: NOIOPQPAEMJTDU-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.14
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (CID 144796021) is tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is COc1cc(C(=O)NCC(C)c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1.

What is the InChIKey of tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

The InChIKey is NOIOPQPAEMJTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClFN3O5/c1-19(18-36-30(39)21-9-13-28(29(15-21)41-7)42-23-10-11-23)26-16-22(33(5,6)38-31(40)43-32(2,3)4)17-27(37-26)20-8-12-25(35)24(34)14-20/h8-9,12-17,19,23H,10-11,18H2,1-7H3,(H,36,39)(H,38,40).

What are the key properties of tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 612.14 g/mol, XLogP of 7.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 144796021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).