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

C34H30F3N7O7S — CID 137358898

IUPACN-[(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
SMILESCc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(OCC(F)F)c(N4C(=O)[C@@H]5CCC(NS(C)(=O)=O)N5C4=O)cc3[nH]2)c1N
InChIInChI=1S/C34H30F3N7O7S/c1-17-11-19(51-27-6-4-3-5-21(27)35)7-8-24(17)44-32(38)20(15-39-44)31(45)23-12-18-13-28(50-16-29(36)37)26(14-22(18)40-23)43-33(46)25-9-10-30(41-52(2,48)49)42(25)34(43)47/h3-8,11-15,25,29-30,40-41H,9-10,16,38H2,1-2H3/t25-,30?/m0/s1
InChIKeyPJIMEZXTYUUCKH-SUHMBNCMSA-N
MW737.72 g/mol
LogP4.86
Rot. Bonds11

About 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

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 (PubChem CID 137358898) has the molecular formula C34H30F3N7O7S and a molecular weight of 737.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID137358898
Molecular FormulaC34H30F3N7O7S
Molecular Weight737.72 g/mol
Exact Mass737.19
IUPAC NameN-[(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
SMILESCc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(OCC(F)F)c(N4C(=O)[C@@H]5CCC(NS(C)(=O)=O)N5C4=O)cc3[nH]2)c1N
InChIInChI=1S/C34H30F3N7O7S/c1-17-11-19(51-27-6-4-3-5-21(27)35)7-8-24(17)44-32(38)20(15-39-44)31(45)23-12-18-13-28(50-16-29(36)37)26(14-22(18)40-23)43-33(46)25-9-10-30(41-52(2,48)49)42(25)34(43)47/h3-8,11-15,25,29-30,40-41H,9-10,16,38H2,1-2H3/t25-,30?/m0/s1
InChIKeyPJIMEZXTYUUCKH-SUHMBNCMSA-N
XLogP4.86
TPSA181.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.72
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
[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
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
[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite
CID 145211991
[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
[5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone
CID 146577790
3-[5-(2,2-difluoroethoxy)-2-[7-(2-fluorophenoxy)-9-methyl-4,5-dihydropyrazolo[5,1-c][2,4,1]benzodiazaphosphinine-3-carbonyl]-1H-indol-6-yl]-1,3-oxazolidin-2-one
CID 134449573
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine
CID 145211014

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(OCC(F)F)c(N4C(=O)[C@@H]5CCC(NS(C)(=O)=O)N5C4=O)cc3[nH]2)c1N.
What is the InChIKey of 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?
The InChIKey is PJIMEZXTYUUCKH-SUHMBNCMSA-N. The full InChI is InChI=1S/C34H30F3N7O7S/c1-17-11-19(51-27-6-4-3-5-21(27)35)7-8-24(17)44-32(38)20(15-39-44)31(45)23-12-18-13-28(50-16-29(36)37)26(14-22(18)40-23)43-33(46)25-9-10-30(41-52(2,48)49)42(25)34(43)47/h3-8,11-15,25,29-30,40-41H,9-10,16,38H2,1-2H3/t25-,30?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 737.72 g/mol, XLogP of 4.86, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137358898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).