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

C43H43FN12O7S2 — CID 137403947

IUPAC1-[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
SMILESCOc1cc(-c2cc(CN(C)c3cnnc(S(=O)(=O)NC(=O)Nc4c(-c5ccncc5)cc(F)c5c4CCC5)c3)c3c(c2NC(=O)NS(=O)(=O)c2cc(N(C)C)cnn2)CCC3)ccn1
InChIInChI=1S/C43H43FN12O7S2/c1-55(2)28-19-38(51-47-22-28)64(59,60)53-42(57)49-40-32-9-5-7-30(32)27(17-34(40)26-13-16-46-37(18-26)63-4)24-56(3)29-20-39(52-48-23-29)65(61,62)54-43(58)50-41-33-10-6-8-31(33)36(44)21-35(41)25-11-14-45-15-12-25/h11-23H,5-10,24H2,1-4H3,(H2,49,53,57)(H2,50,54,58)
InChIKeyBMCYWRVNHPCFDG-UHFFFAOYSA-N
MW923.03 g/mol
LogP5.24
Rot. Bonds13

About 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

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 (PubChem CID 137403947) has the molecular formula C43H43FN12O7S2 and a molecular weight of 923.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID137403947
Molecular FormulaC43H43FN12O7S2
Molecular Weight923.03 g/mol
Exact Mass922.28
IUPAC Name1-[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
SMILESCOc1cc(-c2cc(CN(C)c3cnnc(S(=O)(=O)NC(=O)Nc4c(-c5ccncc5)cc(F)c5c4CCC5)c3)c3c(c2NC(=O)NS(=O)(=O)c2cc(N(C)C)cnn2)CCC3)ccn1
InChIInChI=1S/C43H43FN12O7S2/c1-55(2)28-19-38(51-47-22-28)64(59,60)53-42(57)49-40-32-9-5-7-30(32)27(17-34(40)26-13-16-46-37(18-26)63-4)24-56(3)29-20-39(52-48-23-29)65(61,62)54-43(58)50-41-33-10-6-8-31(33)36(44)21-35(41)25-11-14-45-15-12-25/h11-23H,5-10,24H2,1-4H3,(H2,49,53,57)(H2,50,54,58)
InChIKeyBMCYWRVNHPCFDG-UHFFFAOYSA-N
XLogP5.24
TPSA243.59 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.03
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cc(CN(C)c3cnnc(S(=O)(=O)NC(=O)Nc4c(-c5ccncc5)cc(F)c5c4CCC5)c3)c3c(c2NC(=O)NS(=O)(=O)c2cc(N(C)C)cnn2)CCC3)ccn1.
What is the InChIKey of 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?
The InChIKey is BMCYWRVNHPCFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43FN12O7S2/c1-55(2)28-19-38(51-47-22-28)64(59,60)53-42(57)49-40-32-9-5-7-30(32)27(17-34(40)26-13-16-46-37(18-26)63-4)24-56(3)29-20-39(52-48-23-29)65(61,62)54-43(58)50-41-33-10-6-8-31(33)36(44)21-35(41)25-11-14-45-15-12-25/h11-23H,5-10,24H2,1-4H3,(H2,49,53,57)(H2,50,54,58).
What are the key properties of 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?
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 has a molecular weight of 923.03 g/mol, XLogP of 5.24, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137403947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).