2-[(1S)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-7-methyl-1,3-dihydroisoindol-1-yl]acetonitrile

C31H26Cl3F2N5O4S — CID 177238324

IUPAC2-[(1S)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-7-methyl-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESCc1c(O)c(N2CCCN(C3CC3)C2=O)cc2c1[C@H](CC#N)N(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C31H26Cl3F2N5O4S/c1-15-24-16(12-21(26(15)42)40-11-3-10-39(30(40)45)17-6-7-17)14-41(20(24)8-9-37)29(44)25-22(13-23(31(34,35)36)38-28(25)43)46-27-18(32)4-2-5-19(27)33/h2,4-5,12-13,17,20,42H,3,6-8,10-11,14H2,1H3,(H,38,43)/t20-/m0/s1
InChIKeyHGYMBICFVICZIL-FQEVSTJZSA-N
MW709.00 g/mol
LogP7.54
Rot. Bonds7

About 2-[(1S)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-7-methyl-1,3-dihydroisoindol-1-yl]acetonitrile

2-[(1S)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-7-methyl-1,3-dihydroisoindol-1-yl]acetonitrile (PubChem CID 177238324) has the molecular formula C31H26Cl3F2N5O4S and a molecular weight of 709.00 g/mol. Its IUPAC name is 2-[(1S)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-7-methyl-1,3-dihydroisoindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-7-methyl-1,3-dihydroisoindol-1-yl]acetonitrile
PubChem CID177238324
Molecular FormulaC31H26Cl3F2N5O4S
Molecular Weight709.00 g/mol
Exact Mass707.07
IUPAC Name2-[(1S)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-7-methyl-1,3-dihydroisoindol-1-yl]acetonitrile
SMILESCc1c(O)c(N2CCCN(C3CC3)C2=O)cc2c1[C@H](CC#N)N(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C31H26Cl3F2N5O4S/c1-15-24-16(12-21(26(15)42)40-11-3-10-39(30(40)45)17-6-7-17)14-41(20(24)8-9-37)29(44)25-22(13-23(31(34,35)36)38-28(25)43)46-27-18(32)4-2-5-19(27)33/h2,4-5,12-13,17,20,42H,3,6-8,10-11,14H2,1H3,(H,38,43)/t20-/m0/s1
InChIKeyHGYMBICFVICZIL-FQEVSTJZSA-N
XLogP7.54
TPSA120.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.00
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-7-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
The IUPAC name of 2-[(1S)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-7-methyl-1,3-dihydroisoindol-1-yl]acetonitrile (CID 177238324) is 2-[(1S)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-7-methyl-1,3-dihydroisoindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1S)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-7-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
The canonical SMILES for 2-[(1S)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-7-methyl-1,3-dihydroisoindol-1-yl]acetonitrile is Cc1c(O)c(N2CCCN(C3CC3)C2=O)cc2c1[C@H](CC#N)N(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.
What is the InChIKey of 2-[(1S)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-7-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
The InChIKey is HGYMBICFVICZIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H26Cl3F2N5O4S/c1-15-24-16(12-21(26(15)42)40-11-3-10-39(30(40)45)17-6-7-17)14-41(20(24)8-9-37)29(44)25-22(13-23(31(34,35)36)38-28(25)43)46-27-18(32)4-2-5-19(27)33/h2,4-5,12-13,17,20,42H,3,6-8,10-11,14H2,1H3,(H,38,43)/t20-/m0/s1.
What are the key properties of 2-[(1S)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-7-methyl-1,3-dihydroisoindol-1-yl]acetonitrile?
2-[(1S)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-7-methyl-1,3-dihydroisoindol-1-yl]acetonitrile has a molecular weight of 709.00 g/mol, XLogP of 7.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-5-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-6-hydroxy-7-methyl-1,3-dihydroisoindol-1-yl]acetonitrile is sourced from PubChem (CID 177238324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).