N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-4-(2-hydroxyethyl)-1-(4-methyl-2-pyridinyl)-6-oxopiperazine-2-carboxamide

C32H33F4N5O4 — CID 123935102

About N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-4-(2-hydroxyethyl)-1-(4-methyl-2-pyridinyl)-6-oxopiperazine-2-carboxamide

N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-4-(2-hydroxyethyl)-1-(4-methyl-2-pyridinyl)-6-oxopiperazine-2-carboxamide (PubChem CID 123935102) has the molecular formula C32H33F4N5O4 and a molecular weight of 627.64 g/mol. Its IUPAC name is N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-4-(2-hydroxyethyl)-1-(4-methyl-2-pyridinyl)-6-oxopiperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-4-(2-hydroxyethyl)-1-(4-methyl-2-pyridinyl)-6-oxopiperazine-2-carboxamide
• PubChem CID: 123935102
• Molecular Formula: C32H33F4N5O4
• Molecular Weight: 627.64 g/mol
• Exact Mass: 627.25
• IUPAC Name: N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-4-(2-hydroxyethyl)-1-(4-methyl-2-pyridinyl)-6-oxopiperazine-2-carboxamide
• SMILES: Cc1ccnc(N2C(=O)CN(CCO)CC2C(=O)N(c2cc(F)cc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2C)c1
• InChI: InChI=1S/C32H33F4N5O4/c1-19-7-8-37-27(11-19)41-26(17-39(9-10-42)18-28(41)43)31(45)40(24-13-21(33)12-22(34)14-24)29(25-6-4-3-5-20(25)2)30(44)38-23-15-32(35,36)16-23/h3-8,11-14,23,26,29,42H,9-10,15-18H2,1-2H3,(H,38,44)
• InChIKey: SELKVEKRZOBTIQ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 106.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.64
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-4-(2-hydroxyethyl)-1-(4-methyl-2-pyridinyl)-6-oxopiperazine-2-carboxamide?

The IUPAC name of N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-4-(2-hydroxyethyl)-1-(4-methyl-2-pyridinyl)-6-oxopiperazine-2-carboxamide (CID 123935102) is N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-4-(2-hydroxyethyl)-1-(4-methyl-2-pyridinyl)-6-oxopiperazine-2-carboxamide.

What is the SMILES notation for N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-4-(2-hydroxyethyl)-1-(4-methyl-2-pyridinyl)-6-oxopiperazine-2-carboxamide?

The canonical SMILES for N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-4-(2-hydroxyethyl)-1-(4-methyl-2-pyridinyl)-6-oxopiperazine-2-carboxamide is Cc1ccnc(N2C(=O)CN(CCO)CC2C(=O)N(c2cc(F)cc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2C)c1.

What is the InChIKey of N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-4-(2-hydroxyethyl)-1-(4-methyl-2-pyridinyl)-6-oxopiperazine-2-carboxamide?

The InChIKey is SELKVEKRZOBTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N5O4/c1-19-7-8-37-27(11-19)41-26(17-39(9-10-42)18-28(41)43)31(45)40(24-13-21(33)12-22(34)14-24)29(25-6-4-3-5-20(25)2)30(44)38-23-15-32(35,36)16-23/h3-8,11-14,23,26,29,42H,9-10,15-18H2,1-2H3,(H,38,44).

What are the key properties of N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-4-(2-hydroxyethyl)-1-(4-methyl-2-pyridinyl)-6-oxopiperazine-2-carboxamide?

N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-4-(2-hydroxyethyl)-1-(4-methyl-2-pyridinyl)-6-oxopiperazine-2-carboxamide has a molecular weight of 627.64 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-4-(2-hydroxyethyl)-1-(4-methyl-2-pyridinyl)-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 123935102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).