1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]imidazol-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyrimidin-2-ylmethyl)pyrazol-3-yl]sulfonylurea

C85H107N21O12S4 — CID 161229703

IUPAC1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]imidazol-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyrimidin-2-ylmethyl)pyrazol-3-yl]sulfonylurea
SMILESCN(C)CCn1cnc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1.CN(C)Cc1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C1CC1.CN1CCC[C@@H]1Cn1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(Cc2ncccn2)n1
InChIInChI=1S/2C22H29N5O3S.C21H22N6O3S.C20H27N5O3S/c1-26(2)13-17-12-20(24-27(17)16-9-10-16)31(29,30)25-22(28)23-21-18-7-3-5-14(18)11-15-6-4-8-19(15)21;1-26-11-4-7-17(26)14-27-12-10-20(24-27)31(29,30)25-22(28)23-21-18-8-2-5-15(18)13-16-6-3-9-19(16)21;28-21(24-20-16-6-1-4-14(16)12-15-5-2-7-17(15)20)26-31(29,30)19-8-11-27(25-19)13-18-22-9-3-10-23-18;1-24(2)9-10-25-12-18(21-13-25)29(27,28)23-20(26)22-19-16-7-3-5-14(16)11-15-6-4-8-17(15)19/h11-12,16H,3-10,13H2,1-2H3,(H2,23,25,28);10,12-13,17H,2-9,11,14H2,1H3,(H2,23,25,28);3,8-12H,1-2,4-7,13H2,(H2,24,26,28);11-13H,3-10H2,1-2H3,(H2,22,23,26)/t;17-;;/m.1../s1
InChIKeyUYOZXLFPGPPHJD-QSPMGRJTSA-N
MW1743.19 g/mol
LogP9.37
Rot. Bonds22

About 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]imidazol-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyrimidin-2-ylmethyl)pyrazol-3-yl]sulfonylurea

1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]imidazol-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyrimidin-2-ylmethyl)pyrazol-3-yl]sulfonylurea (PubChem CID 161229703) has the molecular formula C85H107N21O12S4 and a molecular weight of 1743.19 g/mol. Its IUPAC name is 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]imidazol-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyrimidin-2-ylmethyl)pyrazol-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]imidazol-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyrimidin-2-ylmethyl)pyrazol-3-yl]sulfonylurea
PubChem CID161229703
Molecular FormulaC85H107N21O12S4
Molecular Weight1743.19 g/mol
Exact Mass1741.73
IUPAC Name1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]imidazol-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyrimidin-2-ylmethyl)pyrazol-3-yl]sulfonylurea
SMILESCN(C)CCn1cnc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1.CN(C)Cc1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C1CC1.CN1CCC[C@@H]1Cn1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(Cc2ncccn2)n1
InChIInChI=1S/2C22H29N5O3S.C21H22N6O3S.C20H27N5O3S/c1-26(2)13-17-12-20(24-27(17)16-9-10-16)31(29,30)25-22(28)23-21-18-7-3-5-14(18)11-15-6-4-8-19(15)21;1-26-11-4-7-17(26)14-27-12-10-20(24-27)31(29,30)25-22(28)23-21-18-8-2-5-15(18)13-16-6-3-9-19(16)21;28-21(24-20-16-6-1-4-14(16)12-15-5-2-7-17(15)20)26-31(29,30)19-8-11-27(25-19)13-18-22-9-3-10-23-18;1-24(2)9-10-25-12-18(21-13-25)29(27,28)23-20(26)22-19-16-7-3-5-14(16)11-15-6-4-8-17(15)19/h11-12,16H,3-10,13H2,1-2H3,(H2,23,25,28);10,12-13,17H,2-9,11,14H2,1H3,(H2,23,25,28);3,8-12H,1-2,4-7,13H2,(H2,24,26,28);11-13H,3-10H2,1-2H3,(H2,22,23,26)/t;17-;;/m.1../s1
InChIKeyUYOZXLFPGPPHJD-QSPMGRJTSA-N
XLogP9.37
TPSA407.86 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001743.19
LogP ≤ 59.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]imidazol-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyrimidin-2-ylmethyl)pyrazol-3-yl]sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]imidazol-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyrimidin-2-ylmethyl)pyrazol-3-yl]sulfonylurea?
The IUPAC name of 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]imidazol-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyrimidin-2-ylmethyl)pyrazol-3-yl]sulfonylurea (CID 161229703) is 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]imidazol-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyrimidin-2-ylmethyl)pyrazol-3-yl]sulfonylurea.
What is the SMILES notation for 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]imidazol-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyrimidin-2-ylmethyl)pyrazol-3-yl]sulfonylurea?
The canonical SMILES for 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]imidazol-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyrimidin-2-ylmethyl)pyrazol-3-yl]sulfonylurea is CN(C)CCn1cnc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1.CN(C)Cc1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C1CC1.CN1CCC[C@@H]1Cn1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccn(Cc2ncccn2)n1.
What is the InChIKey of 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]imidazol-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyrimidin-2-ylmethyl)pyrazol-3-yl]sulfonylurea?
The InChIKey is UYOZXLFPGPPHJD-QSPMGRJTSA-N. The full InChI is InChI=1S/2C22H29N5O3S.C21H22N6O3S.C20H27N5O3S/c1-26(2)13-17-12-20(24-27(17)16-9-10-16)31(29,30)25-22(28)23-21-18-7-3-5-14(18)11-15-6-4-8-19(15)21;1-26-11-4-7-17(26)14-27-12-10-20(24-27)31(29,30)25-22(28)23-21-18-8-2-5-15(18)13-16-6-3-9-19(16)21;28-21(24-20-16-6-1-4-14(16)12-15-5-2-7-17(15)20)26-31(29,30)19-8-11-27(25-19)13-18-22-9-3-10-23-18;1-24(2)9-10-25-12-18(21-13-25)29(27,28)23-20(26)22-19-16-7-3-5-14(16)11-15-6-4-8-17(15)19/h11-12,16H,3-10,13H2,1-2H3,(H2,23,25,28);10,12-13,17H,2-9,11,14H2,1H3,(H2,23,25,28);3,8-12H,1-2,4-7,13H2,(H2,24,26,28);11-13H,3-10H2,1-2H3,(H2,22,23,26)/t;17-;;/m.1../s1.
What are the key properties of 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]imidazol-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyrimidin-2-ylmethyl)pyrazol-3-yl]sulfonylurea?
1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]imidazol-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyrimidin-2-ylmethyl)pyrazol-3-yl]sulfonylurea has a molecular weight of 1743.19 g/mol, XLogP of 9.37, 22 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[2-(dimethylamino)ethyl]imidazol-4-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(pyrimidin-2-ylmethyl)pyrazol-3-yl]sulfonylurea is sourced from PubChem (CID 161229703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).