1-[(3S)-3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one

C32H39ClF4N4O — CID 175440614

About 1-[(3S)-3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one

1-[(3S)-3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one (PubChem CID 175440614) has the molecular formula C32H39ClF4N4O and a molecular weight of 607.14 g/mol. Its IUPAC name is 1-[(3S)-3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one
• PubChem CID: 175440614
• Molecular Formula: C32H39ClF4N4O
• Molecular Weight: 607.14 g/mol
• Exact Mass: 606.27
• IUPAC Name: 1-[(3S)-3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one
• SMILES: Cc1cc(-c2c(F)cccc2Cl)c(F)c([C@@](N)(C(C)C)C(C)n2cc(CCN3CC(C)(F)C3)c(C(C)C)nc2=O)c1F
• InChI: InChI=1S/C32H39ClF4N4O/c1-17(2)29-21(11-12-40-15-31(7,37)16-40)14-41(30(42)39-29)20(6)32(38,18(3)4)26-27(35)19(5)13-22(28(26)36)25-23(33)9-8-10-24(25)34/h8-10,13-14,17-18,20H,11-12,15-16,38H2,1-7H3/t20?,32-/m1/s1
• InChIKey: MUOBGIMJOSJESJ-AATUDMNVSA-N
• XLogP: 7.07
• TPSA: 64.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.14
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one?

The IUPAC name of 1-[(3S)-3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one (CID 175440614) is 1-[(3S)-3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one.

What is the SMILES notation for 1-[(3S)-3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one?

The canonical SMILES for 1-[(3S)-3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one is Cc1cc(-c2c(F)cccc2Cl)c(F)c([C@@](N)(C(C)C)C(C)n2cc(CCN3CC(C)(F)C3)c(C(C)C)nc2=O)c1F.

What is the InChIKey of 1-[(3S)-3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one?

The InChIKey is MUOBGIMJOSJESJ-AATUDMNVSA-N. The full InChI is InChI=1S/C32H39ClF4N4O/c1-17(2)29-21(11-12-40-15-31(7,37)16-40)14-41(30(42)39-29)20(6)32(38,18(3)4)26-27(35)19(5)13-22(28(26)36)25-23(33)9-8-10-24(25)34/h8-10,13-14,17-18,20H,11-12,15-16,38H2,1-7H3/t20?,32-/m1/s1.

What are the key properties of 1-[(3S)-3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one?

1-[(3S)-3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one has a molecular weight of 607.14 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-amino-3-[3-(2-chloro-6-fluorophenyl)-2,6-difluoro-5-methylphenyl]-4-methylpentan-2-yl]-5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-propan-2-ylpyrimidin-2-one is sourced from PubChem (CID 175440614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).