N-(1-cyclopropylpyrazol-3-yl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidate;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine

C51H54F2N12O8S2 — CID 157148552

IUPACN-(1-cyclopropylpyrazol-3-yl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidate;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
SMILESCN(C)c1cc[n+](C([O-])=NS(=O)(=O)c2ccn(C3CC3)n2)cc1.COc1cc(-c2cc(F)c3c(c2N)CCC3)ccn1.COc1cc(-c2cc(F)c3c(c2NC(=O)NS(=O)(=O)c2ccn(C4CC4)n2)CCC3)ccn1
InChIInChI=1S/C22H22FN5O4S.C15H15FN2O.C14H17N5O3S/c1-32-19-11-13(7-9-24-19)17-12-18(23)15-3-2-4-16(15)21(17)25-22(29)27-33(30,31)20-8-10-28(26-20)14-5-6-14;1-19-14-7-9(5-6-18-14)12-8-13(16)10-3-2-4-11(10)15(12)17;1-17(2)11-5-8-18(9-6-11)14(20)16-23(21,22)13-7-10-19(15-13)12-3-4-12/h7-12,14H,2-6H2,1H3,(H2,25,27,29);5-8H,2-4,17H2,1H3;5-10,12H,3-4H2,1-2H3
InChIKeyAKZIOUFMQNSXBZ-UHFFFAOYSA-N
MW1065.20 g/mol
LogP5.92
Rot. Bonds12

About N-(1-cyclopropylpyrazol-3-yl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidate;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine

N-(1-cyclopropylpyrazol-3-yl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidate;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine (PubChem CID 157148552) has the molecular formula C51H54F2N12O8S2 and a molecular weight of 1065.20 g/mol. Its IUPAC name is N-(1-cyclopropylpyrazol-3-yl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidate;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine.

Molecular Properties

Compound NameN-(1-cyclopropylpyrazol-3-yl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidate;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
PubChem CID157148552
Molecular FormulaC51H54F2N12O8S2
Molecular Weight1065.20 g/mol
Exact Mass1064.36
IUPAC NameN-(1-cyclopropylpyrazol-3-yl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidate;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
SMILESCN(C)c1cc[n+](C([O-])=NS(=O)(=O)c2ccn(C3CC3)n2)cc1.COc1cc(-c2cc(F)c3c(c2N)CCC3)ccn1.COc1cc(-c2cc(F)c3c(c2NC(=O)NS(=O)(=O)c2ccn(C4CC4)n2)CCC3)ccn1
InChIInChI=1S/C22H22FN5O4S.C15H15FN2O.C14H17N5O3S/c1-32-19-11-13(7-9-24-19)17-12-18(23)15-3-2-4-16(15)21(17)25-22(29)27-33(30,31)20-8-10-28(26-20)14-5-6-14;1-19-14-7-9(5-6-18-14)12-8-13(16)10-3-2-4-11(10)15(12)17;1-17(2)11-5-8-18(9-6-11)14(20)16-23(21,22)13-7-10-19(15-13)12-3-4-12/h7-12,14H,2-6H2,1H3,(H2,25,27,29);5-8H,2-4,17H2,1H3;5-10,12H,3-4H2,1-2H3
InChIKeyAKZIOUFMQNSXBZ-UHFFFAOYSA-N
XLogP5.92
TPSA257.85 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.20
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(1-cyclopropylpyrazol-3-yl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidate;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine with MolForge

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Launch Full Analysis

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-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
1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 137509978
1-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 137509979

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylpyrazol-3-yl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidate;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
The IUPAC name of N-(1-cyclopropylpyrazol-3-yl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidate;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine (CID 157148552) is N-(1-cyclopropylpyrazol-3-yl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidate;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine.
What is the SMILES notation for N-(1-cyclopropylpyrazol-3-yl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidate;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
The canonical SMILES for N-(1-cyclopropylpyrazol-3-yl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidate;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine is CN(C)c1cc[n+](C([O-])=NS(=O)(=O)c2ccn(C3CC3)n2)cc1.COc1cc(-c2cc(F)c3c(c2N)CCC3)ccn1.COc1cc(-c2cc(F)c3c(c2NC(=O)NS(=O)(=O)c2ccn(C4CC4)n2)CCC3)ccn1.
What is the InChIKey of N-(1-cyclopropylpyrazol-3-yl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidate;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
The InChIKey is AKZIOUFMQNSXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4S.C15H15FN2O.C14H17N5O3S/c1-32-19-11-13(7-9-24-19)17-12-18(23)15-3-2-4-16(15)21(17)25-22(29)27-33(30,31)20-8-10-28(26-20)14-5-6-14;1-19-14-7-9(5-6-18-14)12-8-13(16)10-3-2-4-11(10)15(12)17;1-17(2)11-5-8-18(9-6-11)14(20)16-23(21,22)13-7-10-19(15-13)12-3-4-12/h7-12,14H,2-6H2,1H3,(H2,25,27,29);5-8H,2-4,17H2,1H3;5-10,12H,3-4H2,1-2H3.
What are the key properties of N-(1-cyclopropylpyrazol-3-yl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidate;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
N-(1-cyclopropylpyrazol-3-yl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidate;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine has a molecular weight of 1065.20 g/mol, XLogP of 5.92, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylpyrazol-3-yl)sulfonyl-4-(dimethylamino)pyridin-1-ium-1-carboximidate;1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine is sourced from PubChem (CID 157148552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).