N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-difluoro-N-methylacetamide

C33H38F2N4O3 — CID 121438750

About N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-difluoro-N-methylacetamide

N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-difluoro-N-methylacetamide (PubChem CID 121438750) has the molecular formula C33H38F2N4O3 and a molecular weight of 576.69 g/mol. Its IUPAC name is N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-difluoro-N-methylacetamide.

Molecular Properties

• Compound Name: N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-difluoro-N-methylacetamide
• PubChem CID: 121438750
• Molecular Formula: C33H38F2N4O3
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.29
• IUPAC Name: N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-difluoro-N-methylacetamide
• SMILES: CN(C(=O)C(F)F)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CC(C)(O)C4)cc3)cn2)CC1
• InChI: InChI=1S/C33H38F2N4O3/c1-32(42)19-33(36,20-32)24-12-10-23(11-13-24)27-18-37-28(17-26(27)22-6-4-3-5-7-22)38-29(40)16-21-8-14-25(15-9-21)39(2)31(41)30(34)35/h3-7,10-13,17-18,21,25,30,42H,8-9,14-16,19-20,36H2,1-2H3,(H,37,38,40)
• InChIKey: TZCBOFSSIHOASZ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 108.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-difluoro-N-methylacetamide?

The IUPAC name of N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-difluoro-N-methylacetamide (CID 121438750) is N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-difluoro-N-methylacetamide.

What is the SMILES notation for N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-difluoro-N-methylacetamide?

The canonical SMILES for N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-difluoro-N-methylacetamide is CN(C(=O)C(F)F)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CC(C)(O)C4)cc3)cn2)CC1.

What is the InChIKey of N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-difluoro-N-methylacetamide?

The InChIKey is TZCBOFSSIHOASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4O3/c1-32(42)19-33(36,20-32)24-12-10-23(11-13-24)27-18-37-28(17-26(27)22-6-4-3-5-7-22)38-29(40)16-21-8-14-25(15-9-21)39(2)31(41)30(34)35/h3-7,10-13,17-18,21,25,30,42H,8-9,14-16,19-20,36H2,1-2H3,(H,37,38,40).

What are the key properties of N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-difluoro-N-methylacetamide?

N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-difluoro-N-methylacetamide has a molecular weight of 576.69 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-difluoro-N-methylacetamide is sourced from PubChem (CID 121438750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).