1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(4-hydroxyoxolan-3-yl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-2-hydroxypropyl]triazol-4-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[1-(3-methoxyazetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonylurea

C101H129FN22O22S5 — CID 159658017

IUPAC1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(4-hydroxyoxolan-3-yl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-2-hydroxypropyl]triazol-4-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[1-(3-methoxyazetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonylurea
SMILESCC(C)(O)Cn1ccc(S(=O)(=O)NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)n1.COC1CN(CC(C)(C)n2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)n2)C1.C[C@@H](O)Cn1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(C2COCC2O)n1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(C[C@@H](O)CO)n1
InChIInChI=1S/C24H33N5O4S.C20H25FN4O4S.C20H24N4O5S.C19H24N4O5S.C18H23N5O4S/c1-24(2,15-28-13-18(14-28)33-3)29-11-10-21(26-29)34(31,32)27-23(30)25-22-19-8-4-6-16(19)12-17-7-5-9-20(17)22;1-20(2,27)11-25-10-9-16(23-25)30(28,29)24-19(26)22-18-14-7-3-5-12(14)17(21)13-6-4-8-15(13)18;25-17-11-29-10-16(17)24-8-7-18(22-24)30(27,28)23-20(26)21-19-14-5-1-3-12(14)9-13-4-2-6-15(13)19;24-11-14(25)10-23-8-7-17(21-23)29(27,28)22-19(26)20-18-15-5-1-3-12(15)9-13-4-2-6-16(13)18;1-11(24)9-23-10-16(20-22-23)28(26,27)21-18(25)19-17-14-6-2-4-12(14)8-13-5-3-7-15(13)17/h10-12,18H,4-9,13-15H2,1-3H3,(H2,25,27,30);9-10,27H,3-8,11H2,1-2H3,(H2,22,24,26);7-9,16-17,25H,1-6,10-11H2,(H2,21,23,26);7-9,14,24-25H,1-6,10-11H2,(H2,20,22,26);8,10-11,24H,2-7,9H2,1H3,(H2,19,21,25)/t;;;14-;11-/m...11/s1
InChIKeyMSKQVMIWIMVPFC-KKCDNFQPSA-N
MW2182.61 g/mol
LogP7.89
Rot. Bonds27

About 1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(4-hydroxyoxolan-3-yl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-2-hydroxypropyl]triazol-4-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[1-(3-methoxyazetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonylurea

1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(4-hydroxyoxolan-3-yl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-2-hydroxypropyl]triazol-4-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[1-(3-methoxyazetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonylurea (PubChem CID 159658017) has the molecular formula C101H129FN22O22S5 and a molecular weight of 2182.61 g/mol. Its IUPAC name is 1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(4-hydroxyoxolan-3-yl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-2-hydroxypropyl]triazol-4-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[1-(3-methoxyazetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(4-hydroxyoxolan-3-yl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-2-hydroxypropyl]triazol-4-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[1-(3-methoxyazetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonylurea
PubChem CID159658017
Molecular FormulaC101H129FN22O22S5
Molecular Weight2182.61 g/mol
Exact Mass2180.82
IUPAC Name1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(4-hydroxyoxolan-3-yl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-2-hydroxypropyl]triazol-4-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[1-(3-methoxyazetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonylurea
SMILESCC(C)(O)Cn1ccc(S(=O)(=O)NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)n1.COC1CN(CC(C)(C)n2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)n2)C1.C[C@@H](O)Cn1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(C2COCC2O)n1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(C[C@@H](O)CO)n1
InChIInChI=1S/C24H33N5O4S.C20H25FN4O4S.C20H24N4O5S.C19H24N4O5S.C18H23N5O4S/c1-24(2,15-28-13-18(14-28)33-3)29-11-10-21(26-29)34(31,32)27-23(30)25-22-19-8-4-6-16(19)12-17-7-5-9-20(17)22;1-20(2,27)11-25-10-9-16(23-25)30(28,29)24-19(26)22-18-14-7-3-5-12(14)17(21)13-6-4-8-15(13)18;25-17-11-29-10-16(17)24-8-7-18(22-24)30(27,28)23-20(26)21-19-14-5-1-3-12(14)9-13-4-2-6-15(13)19;24-11-14(25)10-23-8-7-17(21-23)29(27,28)22-19(26)20-18-15-5-1-3-12(15)9-13-4-2-6-16(13)18;1-11(24)9-23-10-16(20-22-23)28(26,27)21-18(25)19-17-14-6-2-4-12(14)8-13-5-3-7-15(13)17/h10-12,18H,4-9,13-15H2,1-3H3,(H2,25,27,30);9-10,27H,3-8,11H2,1-2H3,(H2,22,24,26);7-9,16-17,25H,1-6,10-11H2,(H2,21,23,26);7-9,14,24-25H,1-6,10-11H2,(H2,20,22,26);8,10-11,24H,2-7,9H2,1H3,(H2,19,21,25)/t;;;14-;11-/m...11/s1
InChIKeyMSKQVMIWIMVPFC-KKCDNFQPSA-N
XLogP7.89
TPSA601.19 Ų
H-Bond Donors15
H-Bond Acceptors34
Rotatable Bonds27
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002182.61
LogP ≤ 57.89
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1034

Analyze 1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(4-hydroxyoxolan-3-yl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-2-hydroxypropyl]triazol-4-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[1-(3-methoxyazetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(4-hydroxyoxolan-3-yl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-2-hydroxypropyl]triazol-4-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[1-(3-methoxyazetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonylurea?
The IUPAC name of 1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(4-hydroxyoxolan-3-yl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-2-hydroxypropyl]triazol-4-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[1-(3-methoxyazetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonylurea (CID 159658017) is 1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(4-hydroxyoxolan-3-yl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-2-hydroxypropyl]triazol-4-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[1-(3-methoxyazetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonylurea.
What is the SMILES notation for 1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(4-hydroxyoxolan-3-yl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-2-hydroxypropyl]triazol-4-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[1-(3-methoxyazetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonylurea?
The canonical SMILES for 1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(4-hydroxyoxolan-3-yl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-2-hydroxypropyl]triazol-4-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[1-(3-methoxyazetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonylurea is CC(C)(O)Cn1ccc(S(=O)(=O)NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)n1.COC1CN(CC(C)(C)n2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)n2)C1.C[C@@H](O)Cn1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(C2COCC2O)n1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(C[C@@H](O)CO)n1.
What is the InChIKey of 1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(4-hydroxyoxolan-3-yl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-2-hydroxypropyl]triazol-4-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[1-(3-methoxyazetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonylurea?
The InChIKey is MSKQVMIWIMVPFC-KKCDNFQPSA-N. The full InChI is InChI=1S/C24H33N5O4S.C20H25FN4O4S.C20H24N4O5S.C19H24N4O5S.C18H23N5O4S/c1-24(2,15-28-13-18(14-28)33-3)29-11-10-21(26-29)34(31,32)27-23(30)25-22-19-8-4-6-16(19)12-17-7-5-9-20(17)22;1-20(2,27)11-25-10-9-16(23-25)30(28,29)24-19(26)22-18-14-7-3-5-12(14)17(21)13-6-4-8-15(13)18;25-17-11-29-10-16(17)24-8-7-18(22-24)30(27,28)23-20(26)21-19-14-5-1-3-12(14)9-13-4-2-6-15(13)19;24-11-14(25)10-23-8-7-17(21-23)29(27,28)22-19(26)20-18-15-5-1-3-12(15)9-13-4-2-6-16(13)18;1-11(24)9-23-10-16(20-22-23)28(26,27)21-18(25)19-17-14-6-2-4-12(14)8-13-5-3-7-15(13)17/h10-12,18H,4-9,13-15H2,1-3H3,(H2,25,27,30);9-10,27H,3-8,11H2,1-2H3,(H2,22,24,26);7-9,16-17,25H,1-6,10-11H2,(H2,21,23,26);7-9,14,24-25H,1-6,10-11H2,(H2,20,22,26);8,10-11,24H,2-7,9H2,1H3,(H2,19,21,25)/t;;;14-;11-/m...11/s1.
What are the key properties of 1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(4-hydroxyoxolan-3-yl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-2-hydroxypropyl]triazol-4-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[1-(3-methoxyazetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonylurea?
1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(4-hydroxyoxolan-3-yl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-2-hydroxypropyl]triazol-4-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[1-(3-methoxyazetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonylurea has a molecular weight of 2182.61 g/mol, XLogP of 7.89, 27 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(4-hydroxyoxolan-3-yl)pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[(2R)-2-hydroxypropyl]triazol-4-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[1-(3-methoxyazetidin-1-yl)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonylurea is sourced from PubChem (CID 159658017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).