2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile

C22H17Cl2F3N4O3 — CID 176510833

About 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 176510833) has the molecular formula C22H17Cl2F3N4O3 and a molecular weight of 513.30 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
• PubChem CID: 176510833
• Molecular Formula: C22H17Cl2F3N4O3
• Molecular Weight: 513.30 g/mol
• Exact Mass: 512.06
• IUPAC Name: 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
• SMILES: C[C@](O)(CCc1c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c(=O)n1CC#N)C(F)F
• InChI: InChI=1S/C22H17Cl2F3N4O3/c1-22(34,20(26)27)5-4-17-18(12-2-3-16(25)15(24)8-12)19(32)31(21(33)30(17)7-6-28)14-9-13(23)10-29-11-14/h2-3,8-11,20,34H,4-5,7H2,1H3/t22-/m0/s1
• InChIKey: USKMIDLCMDOIQT-QFIPXVFZSA-N
• XLogP: 3.98
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.30
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?

The IUPAC name of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 176510833) is 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?

The canonical SMILES for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile is C[C@](O)(CCc1c(-c2ccc(F)c(Cl)c2)c(=O)n(-c2cncc(Cl)c2)c(=O)n1CC#N)C(F)F.

What is the InChIKey of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?

The InChIKey is USKMIDLCMDOIQT-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17Cl2F3N4O3/c1-22(34,20(26)27)5-4-17-18(12-2-3-16(25)15(24)8-12)19(32)31(21(33)30(17)7-6-28)14-9-13(23)10-29-11-14/h2-3,8-11,20,34H,4-5,7H2,1H3/t22-/m0/s1.

What are the key properties of 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?

2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 513.30 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chloro-4-fluorophenyl)-3-(5-chloro-3-pyridinyl)-6-[(3S)-4,4-difluoro-3-hydroxy-3-methylbutyl]-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).