2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile

C30H23Cl3F5N5O5S — CID 177239134

About 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile

2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile (PubChem CID 177239134) has the molecular formula C30H23Cl3F5N5O5S and a molecular weight of 766.96 g/mol. Its IUPAC name is 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile
• PubChem CID: 177239134
• Molecular Formula: C30H23Cl3F5N5O5S
• Molecular Weight: 766.96 g/mol
• Exact Mass: 765.04
• IUPAC Name: 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile
• SMILES: N#CC[C@@H]1c2cc(O)c(N3CCCN(CC(F)(F)F)C3=O)cc2CN1C(=O)c1c(Sc2c(Cl)ccc(CO)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
• InChI: InChI=1S/C30H23Cl3F5N5O5S/c31-17-3-2-14(12-44)24(32)25(17)49-21-10-22(30(33,37)38)40-26(46)23(21)27(47)43-11-15-8-19(20(45)9-16(15)18(43)4-5-39)42-7-1-6-41(28(42)48)13-29(34,35)36/h2-3,8-10,18,44-45H,1,4,6-7,11-13H2,(H,40,46)/t18-/m1/s1
• InChIKey: OGKADYJDFOHZKO-GOSISDBHSA-N
• XLogP: 7.12
• TPSA: 140.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.96
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile?

The IUPAC name of 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile (CID 177239134) is 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile.

What is the SMILES notation for 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile?

The canonical SMILES for 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile is N#CC[C@@H]1c2cc(O)c(N3CCCN(CC(F)(F)F)C3=O)cc2CN1C(=O)c1c(Sc2c(Cl)ccc(CO)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.

What is the InChIKey of 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile?

The InChIKey is OGKADYJDFOHZKO-GOSISDBHSA-N. The full InChI is InChI=1S/C30H23Cl3F5N5O5S/c31-17-3-2-14(12-44)24(32)25(17)49-21-10-22(30(33,37)38)40-26(46)23(21)27(47)43-11-15-8-19(20(45)9-16(15)18(43)4-5-39)42-7-1-6-41(28(42)48)13-29(34,35)36/h2-3,8-10,18,44-45H,1,4,6-7,11-13H2,(H,40,46)/t18-/m1/s1.

What are the key properties of 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile?

2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile has a molecular weight of 766.96 g/mol, XLogP of 7.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-2-[6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(hydroxymethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-hydroxy-5-[2-oxo-3-(2,2,2-trifluoroethyl)-1,3-diazinan-1-yl]-1,3-dihydroisoindol-1-yl]acetonitrile is sourced from PubChem (CID 177239134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).