4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea

C51H58F2N12O8S2 — CID 160628682

IUPAC4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
SMILESCC(C)n1ccc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)n1.COc1cc(-c2cc(F)c3c(c2N)CCC3)ccn1.COc1cc(-c2cc(F)c3c(c2NC(=O)NS(=O)(=O)c2ccn(C(C)C)n2)CCC3)ccn1
InChIInChI=1S/C22H24FN5O4S.C15H15FN2O.C14H19N5O3S/c1-13(2)28-10-8-20(26-28)33(30,31)27-22(29)25-21-16-6-4-5-15(16)18(23)12-17(21)14-7-9-24-19(11-14)32-3;1-19-14-7-9(5-6-18-14)12-8-13(16)10-3-2-4-11(10)15(12)17;1-11(2)19-10-7-13(15-19)23(21,22)16-14(20)18-8-5-12(6-9-18)17(3)4/h7-13H,4-6H2,1-3H3,(H2,25,27,29);5-8H,2-4,17H2,1H3;5-11H,1-4H3
InChIKeyRHQHYNBPFYMEME-UHFFFAOYSA-N
MW1069.23 g/mol
LogP6.41
Rot. Bonds12

About 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea

4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea (PubChem CID 160628682) has the molecular formula C51H58F2N12O8S2 and a molecular weight of 1069.23 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea.

Molecular Properties

Compound Name4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
PubChem CID160628682
Molecular FormulaC51H58F2N12O8S2
Molecular Weight1069.23 g/mol
Exact Mass1068.39
IUPAC Name4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
SMILESCC(C)n1ccc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)n1.COc1cc(-c2cc(F)c3c(c2N)CCC3)ccn1.COc1cc(-c2cc(F)c3c(c2NC(=O)NS(=O)(=O)c2ccn(C(C)C)n2)CCC3)ccn1
InChIInChI=1S/C22H24FN5O4S.C15H15FN2O.C14H19N5O3S/c1-13(2)28-10-8-20(26-28)33(30,31)27-22(29)25-21-16-6-4-5-15(16)18(23)12-17(21)14-7-9-24-19(11-14)32-3;1-19-14-7-9(5-6-18-14)12-8-13(16)10-3-2-4-11(10)15(12)17;1-11(2)19-10-7-13(15-19)23(21,22)16-14(20)18-8-5-12(6-9-18)17(3)4/h7-13H,4-6H2,1-3H3,(H2,25,27,29);5-8H,2-4,17H2,1H3;5-11H,1-4H3
InChIKeyRHQHYNBPFYMEME-UHFFFAOYSA-N
XLogP6.41
TPSA257.85 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.23
LogP ≤ 56.41
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 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?
The IUPAC name of 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea (CID 160628682) is 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea.
What is the SMILES notation for 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?
The canonical SMILES for 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea is CC(C)n1ccc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)n1.COc1cc(-c2cc(F)c3c(c2N)CCC3)ccn1.COc1cc(-c2cc(F)c3c(c2NC(=O)NS(=O)(=O)c2ccn(C(C)C)n2)CCC3)ccn1.
What is the InChIKey of 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?
The InChIKey is RHQHYNBPFYMEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4S.C15H15FN2O.C14H19N5O3S/c1-13(2)28-10-8-20(26-28)33(30,31)27-22(29)25-21-16-6-4-5-15(16)18(23)12-17(21)14-7-9-24-19(11-14)32-3;1-19-14-7-9(5-6-18-14)12-8-13(16)10-3-2-4-11(10)15(12)17;1-11(2)19-10-7-13(15-19)23(21,22)16-14(20)18-8-5-12(6-9-18)17(3)4/h7-13H,4-6H2,1-3H3,(H2,25,27,29);5-8H,2-4,17H2,1H3;5-11H,1-4H3.
What are the key properties of 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?
4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea has a molecular weight of 1069.23 g/mol, XLogP of 6.41, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-(1-propan-2-ylpyrazol-3-yl)sulfonylpyridin-1-ium-1-carboximidate;7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea is sourced from PubChem (CID 160628682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).