N-[2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-6-yl]naphthalene-2-sulfonamide

C43H34F3N7O7S — CID 146258202

IUPACN-[2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-6-yl]naphthalene-2-sulfonamide
SMILESCc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(OCC(F)F)c(N4C(=O)C5CC(NS(=O)(=O)c6ccc7ccccc7c6)CN5C4=O)cc3[nH]2)c1N
InChIInChI=1S/C43H34F3N7O7S/c1-23-14-28(60-37-9-5-4-8-31(37)44)11-13-34(23)53-41(47)30(20-48-53)40(54)33-16-26-17-38(59-22-39(45)46)35(19-32(26)49-33)52-42(55)36-18-27(21-51(36)43(52)56)50-61(57,58)29-12-10-24-6-2-3-7-25(24)15-29/h2-17,19-20,27,36,39,49-50H,18,21-22,47H2,1H3
InChIKeyZTEHIRXKNUJXEJ-UHFFFAOYSA-N
MW849.85 g/mol
LogP7.09
Rot. Bonds12

About N-[2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-6-yl]naphthalene-2-sulfonamide

N-[2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-6-yl]naphthalene-2-sulfonamide (PubChem CID 146258202) has the molecular formula C43H34F3N7O7S and a molecular weight of 849.85 g/mol. Its IUPAC name is N-[2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-6-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-6-yl]naphthalene-2-sulfonamide
PubChem CID146258202
Molecular FormulaC43H34F3N7O7S
Molecular Weight849.85 g/mol
Exact Mass849.22
IUPAC NameN-[2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-6-yl]naphthalene-2-sulfonamide
SMILESCc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(OCC(F)F)c(N4C(=O)C5CC(NS(=O)(=O)c6ccc7ccccc7c6)CN5C4=O)cc3[nH]2)c1N
InChIInChI=1S/C43H34F3N7O7S/c1-23-14-28(60-37-9-5-4-8-31(37)44)11-13-34(23)53-41(47)30(20-48-53)40(54)33-16-26-17-38(59-22-39(45)46)35(19-32(26)49-33)52-42(55)36-18-27(21-51(36)43(52)56)50-61(57,58)29-12-10-24-6-2-3-7-25(24)15-29/h2-17,19-20,27,36,39,49-50H,18,21-22,47H2,1H3
InChIKeyZTEHIRXKNUJXEJ-UHFFFAOYSA-N
XLogP7.09
TPSA181.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.85
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-6-yl]naphthalene-2-sulfonamide with MolForge

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Related Compounds

N-[(7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-5-yl]methanesulfonamide
CID 137358898
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone
CID 137359121
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
CID 145211383
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[(methoxyamino)sulfanylamino]-1H-indol-2-yl]methanone
CID 146258169
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone
CID 146258150
[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite
CID 145211283
[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite
CID 145211991
N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide
CID 137359190
[5-amino-1-[2-methyl-4-[2-(methylidene-λ3-iodanyl)phenoxy]phenyl]pyrazol-4-yl]-[6-(1-cyclopropylsulfonylpiperidin-4-yl)-5-(2,2-difluoroethoxy)-1H-indol-2-yl]methanone
CID 154018690
(6R,7aS)-2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-fluoro-3H-inden-5-yl]-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 162148717
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone
CID 153489242
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(oxan-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 147925839

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-6-yl]naphthalene-2-sulfonamide?
The IUPAC name of N-[2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-6-yl]naphthalene-2-sulfonamide (CID 146258202) is N-[2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-6-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-6-yl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-6-yl]naphthalene-2-sulfonamide is Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(OCC(F)F)c(N4C(=O)C5CC(NS(=O)(=O)c6ccc7ccccc7c6)CN5C4=O)cc3[nH]2)c1N.
What is the InChIKey of N-[2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-6-yl]naphthalene-2-sulfonamide?
The InChIKey is ZTEHIRXKNUJXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34F3N7O7S/c1-23-14-28(60-37-9-5-4-8-31(37)44)11-13-34(23)53-41(47)30(20-48-53)40(54)33-16-26-17-38(59-22-39(45)46)35(19-32(26)49-33)52-42(55)36-18-27(21-51(36)43(52)56)50-61(57,58)29-12-10-24-6-2-3-7-25(24)15-29/h2-17,19-20,27,36,39,49-50H,18,21-22,47H2,1H3.
What are the key properties of N-[2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-6-yl]naphthalene-2-sulfonamide?
N-[2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-6-yl]naphthalene-2-sulfonamide has a molecular weight of 849.85 g/mol, XLogP of 7.09, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-(2,2-difluoroethoxy)-1H-indol-6-yl]-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-6-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 146258202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).