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

C45H44ClF2N7O7S3 — CID 157418264

IUPAC2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(C[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)Cl)c1)c1cccc(N2CCc3cccc(C(=O)Nc4cn5ccccc5n4)c3C2)n1
InChIInChI=1S/C45H44ClF2N7O7S3/c46-45(47,48)64(58,59)39-27-35(16-15-33(39)26-31(17-20-53-22-24-62-25-23-53)30-63-34-9-2-1-3-10-34)65(60,61)52-44(57)38-12-7-14-41(49-38)55-21-18-32-8-6-11-36(37(32)28-55)43(56)51-40-29-54-19-5-4-13-42(54)50-40/h1-16,19,27,29,31H,17-18,20-26,28,30H2,(H,51,56)(H,52,57)/t31-/m0/s1
InChIKeyBPCIJDSNWIZXGX-HKBQPEDESA-N
MW964.54 g/mol
LogP6.90
Rot. Bonds16

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

2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 157418264) has the molecular formula C45H44ClF2N7O7S3 and a molecular weight of 964.54 g/mol. Its IUPAC name is 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-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-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID157418264
Molecular FormulaC45H44ClF2N7O7S3
Molecular Weight964.54 g/mol
Exact Mass963.21
IUPAC Name2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(C[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)Cl)c1)c1cccc(N2CCc3cccc(C(=O)Nc4cn5ccccc5n4)c3C2)n1
InChIInChI=1S/C45H44ClF2N7O7S3/c46-45(47,48)64(58,59)39-27-35(16-15-33(39)26-31(17-20-53-22-24-62-25-23-53)30-63-34-9-2-1-3-10-34)65(60,61)52-44(57)38-12-7-14-41(49-38)55-21-18-32-8-6-11-36(37(32)28-55)43(56)51-40-29-54-19-5-4-13-42(54)50-40/h1-16,19,27,29,31H,17-18,20-26,28,30H2,(H,51,56)(H,52,57)/t31-/m0/s1
InChIKeyBPCIJDSNWIZXGX-HKBQPEDESA-N
XLogP6.90
TPSA172.38 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.54
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-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-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 157418264) is 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-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-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-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-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide is O=C(NS(=O)(=O)c1ccc(C[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)Cl)c1)c1cccc(N2CCc3cccc(C(=O)Nc4cn5ccccc5n4)c3C2)n1.
What is the InChIKey of 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is BPCIJDSNWIZXGX-HKBQPEDESA-N. The full InChI is InChI=1S/C45H44ClF2N7O7S3/c46-45(47,48)64(58,59)39-27-35(16-15-33(39)26-31(17-20-53-22-24-62-25-23-53)30-63-34-9-2-1-3-10-34)65(60,61)52-44(57)38-12-7-14-41(49-38)55-21-18-32-8-6-11-36(37(32)28-55)43(56)51-40-29-54-19-5-4-13-42(54)50-40/h1-16,19,27,29,31H,17-18,20-26,28,30H2,(H,51,56)(H,52,57)/t31-/m0/s1.
What are the key properties of 2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide?
2-[6-[[3-[chloro(difluoro)methyl]sulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 964.54 g/mol, XLogP of 6.90, 16 rotatable bonds, 2 hydrogen bond donors, and 13 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-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-imidazo[1,2-a]pyridin-2-yl-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 157418264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).