1-cyclobutylpyrazole-3-sulfonamide;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine

C61H63F3N12O9S2 — CID 157223056

IUPAC1-cyclobutylpyrazole-3-sulfonamide;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
SMILESCOc1cc(-c2cc(F)c3c(c2N)CCC3)ccn1.COc1cc(-c2cc(F)c3c(c2N=C=O)CCC3)ccn1.COc1cc(-c2cc(F)c3c(c2NC(=O)NS(=O)(=O)c2ccn(C4CCC4)n2)CCC3)ccn1.NS(=O)(=O)c1ccn(C2CCC2)n1
InChIInChI=1S/C23H24FN5O4S.C16H13FN2O2.C15H15FN2O.C7H11N3O2S/c1-33-20-12-14(8-10-25-20)18-13-19(24)16-6-3-7-17(16)22(18)26-23(30)28-34(31,32)21-9-11-29(27-21)15-4-2-5-15;1-21-15-7-10(5-6-18-15)13-8-14(17)11-3-2-4-12(11)16(13)19-9-20;1-19-14-7-9(5-6-18-14)12-8-13(16)10-3-2-4-11(10)15(12)17;8-13(11,12)7-4-5-10(9-7)6-2-1-3-6/h8-13,15H,2-7H2,1H3,(H2,26,28,30);5-8H,2-4H2,1H3;5-8H,2-4,17H2,1H3;4-6H,1-3H2,(H2,8,11,12)
InChIKeyATFJUJPZPFTULS-UHFFFAOYSA-N
MW1229.38 g/mol
LogP10.39
Rot. Bonds13

About 1-cyclobutylpyrazole-3-sulfonamide;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine

1-cyclobutylpyrazole-3-sulfonamide;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine (PubChem CID 157223056) has the molecular formula C61H63F3N12O9S2 and a molecular weight of 1229.38 g/mol. Its IUPAC name is 1-cyclobutylpyrazole-3-sulfonamide;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine.

Molecular Properties

Compound Name1-cyclobutylpyrazole-3-sulfonamide;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
PubChem CID157223056
Molecular FormulaC61H63F3N12O9S2
Molecular Weight1229.38 g/mol
Exact Mass1228.42
IUPAC Name1-cyclobutylpyrazole-3-sulfonamide;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
SMILESCOc1cc(-c2cc(F)c3c(c2N)CCC3)ccn1.COc1cc(-c2cc(F)c3c(c2N=C=O)CCC3)ccn1.COc1cc(-c2cc(F)c3c(c2NC(=O)NS(=O)(=O)c2ccn(C4CCC4)n2)CCC3)ccn1.NS(=O)(=O)c1ccn(C2CCC2)n1
InChIInChI=1S/C23H24FN5O4S.C16H13FN2O2.C15H15FN2O.C7H11N3O2S/c1-33-20-12-14(8-10-25-20)18-13-19(24)16-6-3-7-17(16)22(18)26-23(30)28-34(31,32)21-9-11-29(27-21)15-4-2-5-15;1-21-15-7-10(5-6-18-15)13-8-14(17)11-3-2-4-12(11)16(13)19-9-20;1-19-14-7-9(5-6-18-14)12-8-13(16)10-3-2-4-11(10)15(12)17;8-13(11,12)7-4-5-10(9-7)6-2-1-3-6/h8-13,15H,2-7H2,1H3,(H2,26,28,30);5-8H,2-4H2,1H3;5-8H,2-4,17H2,1H3;4-6H,1-3H2,(H2,8,11,12)
InChIKeyATFJUJPZPFTULS-UHFFFAOYSA-N
XLogP10.39
TPSA292.88 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.38
LogP ≤ 510.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[1-[3-(difluoromethylidene)cyclobutyl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]urea
CID 172184853
1-[5-(dimethylamino)pyridazin-3-yl]sulfonyl-3-[7-[[[6-[(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)carbamoylsulfamoyl]pyridazin-4-yl]-methylamino]methyl]-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 137403947
1-[1-[1-(azetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[1-[2-[3-[[7-cyclopropyl-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]cyclopropyl]-7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 137509619
1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 137509644
1-[5-[2-(difluoromethoxy)pyridin-4-yl]-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 137509691
1-(4-fluoro-1-propan-2-ylpyrazol-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 137509693
1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 137509697
1-[1-(2-fluoroethyl)pyrazol-3-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 137509784
1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 137509855
1-[1-[1-(3,3-difluoroazetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[5-(2-methoxypyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea
CID 137509880
1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-[2-(difluoromethoxy)pyridin-4-yl]-2,3-dihydro-1H-inden-4-yl]urea
CID 137509920
1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 137509947

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutylpyrazole-3-sulfonamide;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
The IUPAC name of 1-cyclobutylpyrazole-3-sulfonamide;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine (CID 157223056) is 1-cyclobutylpyrazole-3-sulfonamide;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine.
What is the SMILES notation for 1-cyclobutylpyrazole-3-sulfonamide;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
The canonical SMILES for 1-cyclobutylpyrazole-3-sulfonamide;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine is COc1cc(-c2cc(F)c3c(c2N)CCC3)ccn1.COc1cc(-c2cc(F)c3c(c2N=C=O)CCC3)ccn1.COc1cc(-c2cc(F)c3c(c2NC(=O)NS(=O)(=O)c2ccn(C4CCC4)n2)CCC3)ccn1.NS(=O)(=O)c1ccn(C2CCC2)n1.
What is the InChIKey of 1-cyclobutylpyrazole-3-sulfonamide;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
The InChIKey is ATFJUJPZPFTULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O4S.C16H13FN2O2.C15H15FN2O.C7H11N3O2S/c1-33-20-12-14(8-10-25-20)18-13-19(24)16-6-3-7-17(16)22(18)26-23(30)28-34(31,32)21-9-11-29(27-21)15-4-2-5-15;1-21-15-7-10(5-6-18-15)13-8-14(17)11-3-2-4-12(11)16(13)19-9-20;1-19-14-7-9(5-6-18-14)12-8-13(16)10-3-2-4-11(10)15(12)17;8-13(11,12)7-4-5-10(9-7)6-2-1-3-6/h8-13,15H,2-7H2,1H3,(H2,26,28,30);5-8H,2-4H2,1H3;5-8H,2-4,17H2,1H3;4-6H,1-3H2,(H2,8,11,12).
What are the key properties of 1-cyclobutylpyrazole-3-sulfonamide;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
1-cyclobutylpyrazole-3-sulfonamide;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine has a molecular weight of 1229.38 g/mol, XLogP of 10.39, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutylpyrazole-3-sulfonamide;1-(1-cyclobutylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine is sourced from PubChem (CID 157223056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).