2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide

C43H42ClF2N9O7S3 — CID 73295745

IUPAC2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)Cl)c1)c1cccc(N2CCc3cccc(C(=O)Nc4cn5ccncc5n4)c3C2)n1
InChIInChI=1S/C43H42ClF2N9O7S3/c44-43(45,46)64(58,59)37-24-32(12-13-35(37)48-30(15-17-53-20-22-62-23-21-53)28-63-31-7-2-1-3-8-31)65(60,61)52-42(57)36-10-5-11-39(49-36)54-18-14-29-6-4-9-33(34(29)26-54)41(56)51-38-27-55-19-16-47-25-40(55)50-38/h1-13,16,19,24-25,27,30,48H,14-15,17-18,20-23,26,28H2,(H,51,56)(H,52,57)/t30-/m1/s1
InChIKeyMIIHWDAEMBLAHJ-SSEXGKCCSA-N
MW966.51 g/mol
LogP5.92
Rot. Bonds16

About 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 73295745) has the molecular formula C43H42ClF2N9O7S3 and a molecular weight of 966.51 g/mol. Its IUPAC name is 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound Name2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID73295745
Molecular FormulaC43H42ClF2N9O7S3
Molecular Weight966.51 g/mol
Exact Mass965.20
IUPAC Name2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)Cl)c1)c1cccc(N2CCc3cccc(C(=O)Nc4cn5ccncc5n4)c3C2)n1
InChIInChI=1S/C43H42ClF2N9O7S3/c44-43(45,46)64(58,59)37-24-32(12-13-35(37)48-30(15-17-53-20-22-62-23-21-53)28-63-31-7-2-1-3-8-31)65(60,61)52-42(57)36-10-5-11-39(49-36)54-18-14-29-6-4-9-33(34(29)26-54)41(56)51-38-27-55-19-16-47-25-40(55)50-38/h1-13,16,19,24-25,27,30,48H,14-15,17-18,20-23,26,28H2,(H,51,56)(H,52,57)/t30-/m1/s1
InChIKeyMIIHWDAEMBLAHJ-SSEXGKCCSA-N
XLogP5.92
TPSA197.30 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.51
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 73295745) is 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)Cl)c1)c1cccc(N2CCc3cccc(C(=O)Nc4cn5ccncc5n4)c3C2)n1.
What is the InChIKey of 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is MIIHWDAEMBLAHJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C43H42ClF2N9O7S3/c44-43(45,46)64(58,59)37-24-32(12-13-35(37)48-30(15-17-53-20-22-62-23-21-53)28-63-31-7-2-1-3-8-31)65(60,61)52-42(57)36-10-5-11-39(49-36)54-18-14-29-6-4-9-33(34(29)26-54)41(56)51-38-27-55-19-16-47-25-40(55)50-38/h1-13,16,19,24-25,27,30,48H,14-15,17-18,20-23,26,28H2,(H,51,56)(H,52,57)/t30-/m1/s1.
What are the key properties of 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 966.51 g/mol, XLogP of 5.92, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyrazin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 73295745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).