N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide

C₂₆H₂₃ClF₃N₅O₂ — CID 123151084

About N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide

N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide (PubChem CID 123151084) has the molecular formula C₂₆H₂₃ClF₃N₅O₂ and a molecular weight of 529.95 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide
• PubChem CID: 123151084
• Molecular Formula: C₂₆H₂₃ClF₃N₅O₂
• Molecular Weight: 529.95 g/mol
• Exact Mass: 529.15
• IUPAC Name: N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide
• SMILES: O=C(NC1CC(F)(F)C1)C(c1ccccc1Cl)N(C(=O)C1CCN1c1ncccn1)c1cccc(F)c1
• InChI: InChI=1S/C26H23ClF3N5O2/c27-20-8-2-1-7-19(20)22(23(36)33-17-14-26(29,30)15-17)35(18-6-3-5-16(28)13-18)24(37)21-9-12-34(21)25-31-10-4-11-32-25/h1-8,10-11,13,17,21-22H,9,12,14-15H2,(H,33,36)
• InChIKey: MYTZBMMADQZWQE-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.95
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide?

The IUPAC name of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide (CID 123151084) is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide.

What is the SMILES notation for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide?

The canonical SMILES for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide is O=C(NC1CC(F)(F)C1)C(c1ccccc1Cl)N(C(=O)C1CCN1c1ncccn1)c1cccc(F)c1.

What is the InChIKey of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide?

The InChIKey is MYTZBMMADQZWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N5O2/c27-20-8-2-1-7-19(20)22(23(36)33-17-14-26(29,30)15-17)35(18-6-3-5-16(28)13-18)24(37)21-9-12-34(21)25-31-10-4-11-32-25/h1-8,10-11,13,17,21-22H,9,12,14-15H2,(H,33,36).

What are the key properties of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide?

N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide has a molecular weight of 529.95 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide is sourced from PubChem (CID 123151084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123151084 — identifiers, structure, computed properties (public domain)

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