2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-5-methoxy-1,3-dihydroisoindole-4-carbonitrile

C30H24Cl3F2N5O4S — CID 177238397

IUPAC2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-5-methoxy-1,3-dihydroisoindole-4-carbonitrile
SMILESCOc1c(N2CCCN(C3CC3)C2=O)cc2c(c1C#N)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C30H24Cl3F2N5O4S/c1-44-25-17(12-36)18-14-38(13-15(18)10-21(25)40-9-3-8-39(29(40)43)16-6-7-16)28(42)24-22(11-23(30(33,34)35)37-27(24)41)45-26-19(31)4-2-5-20(26)32/h2,4-5,10-11,16H,3,6-9,13-14H2,1H3,(H,37,41)
InChIKeyNFOWLNNHVLBENI-UHFFFAOYSA-N
MW694.98 g/mol
LogP6.95
Rot. Bonds7

About 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-5-methoxy-1,3-dihydroisoindole-4-carbonitrile

2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-5-methoxy-1,3-dihydroisoindole-4-carbonitrile (PubChem CID 177238397) has the molecular formula C30H24Cl3F2N5O4S and a molecular weight of 694.98 g/mol. Its IUPAC name is 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-5-methoxy-1,3-dihydroisoindole-4-carbonitrile.

Molecular Properties

Compound Name2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-5-methoxy-1,3-dihydroisoindole-4-carbonitrile
PubChem CID177238397
Molecular FormulaC30H24Cl3F2N5O4S
Molecular Weight694.98 g/mol
Exact Mass693.06
IUPAC Name2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-5-methoxy-1,3-dihydroisoindole-4-carbonitrile
SMILESCOc1c(N2CCCN(C3CC3)C2=O)cc2c(c1C#N)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2
InChIInChI=1S/C30H24Cl3F2N5O4S/c1-44-25-17(12-36)18-14-38(13-15(18)10-21(25)40-9-3-8-39(29(40)43)16-6-7-16)28(42)24-22(11-23(30(33,34)35)37-27(24)41)45-26-19(31)4-2-5-20(26)32/h2,4-5,10-11,16H,3,6-9,13-14H2,1H3,(H,37,41)
InChIKeyNFOWLNNHVLBENI-UHFFFAOYSA-N
XLogP6.95
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.98
LogP ≤ 56.95
H-Bond Donors ≤ 51
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-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-5-methoxy-1,3-dihydroisoindole-4-carbonitrile?
The IUPAC name of 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-5-methoxy-1,3-dihydroisoindole-4-carbonitrile (CID 177238397) is 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-5-methoxy-1,3-dihydroisoindole-4-carbonitrile.
What is the SMILES notation for 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-5-methoxy-1,3-dihydroisoindole-4-carbonitrile?
The canonical SMILES for 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-5-methoxy-1,3-dihydroisoindole-4-carbonitrile is COc1c(N2CCCN(C3CC3)C2=O)cc2c(c1C#N)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c1=O)C2.
What is the InChIKey of 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-5-methoxy-1,3-dihydroisoindole-4-carbonitrile?
The InChIKey is NFOWLNNHVLBENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl3F2N5O4S/c1-44-25-17(12-36)18-14-38(13-15(18)10-21(25)40-9-3-8-39(29(40)43)16-6-7-16)28(42)24-22(11-23(30(33,34)35)37-27(24)41)45-26-19(31)4-2-5-20(26)32/h2,4-5,10-11,16H,3,6-9,13-14H2,1H3,(H,37,41).
What are the key properties of 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-5-methoxy-1,3-dihydroisoindole-4-carbonitrile?
2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-5-methoxy-1,3-dihydroisoindole-4-carbonitrile has a molecular weight of 694.98 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carbonyl]-6-(3-cyclopropyl-2-oxo-1,3-diazinan-1-yl)-5-methoxy-1,3-dihydroisoindole-4-carbonitrile is sourced from PubChem (CID 177238397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).