1-[1-[1-[(dimethylamino)methyl]cyclopropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[1-[(2S)-1-(dimethylamino)propan-2-yl]pyrazol-3-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-[2-methyl-1-(methylamino)propan-2-yl]pyrazol-3-yl]sulfonylurea

C86H121FN20O12S4 — CID 159671573

IUPAC1-[1-[1-[(dimethylamino)methyl]cyclopropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[1-[(2S)-1-(dimethylamino)propan-2-yl]pyrazol-3-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-[2-methyl-1-(methylamino)propan-2-yl]pyrazol-3-yl]sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1ccn(C(C)(C)CN(C)C)n1.CN(C)CC1(n2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)n2)CC1.CNCC(C)(C)n1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.C[C@@H](CN(C)C)n1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C22H34FN5O3S.C22H29N5O3S.2C21H29N5O3S/c1-14(2)17-11-16(23)12-18(15(3)4)20(17)24-21(29)26-32(30,31)19-9-10-28(25-19)22(5,6)13-27(7)8;1-26(2)14-22(10-11-22)27-12-9-19(24-27)31(29,30)25-21(28)23-20-17-7-3-5-15(17)13-16-6-4-8-18(16)20;1-21(2,13-22-3)26-11-10-18(24-26)30(28,29)25-20(27)23-19-16-8-4-6-14(16)12-15-7-5-9-17(15)19;1-14(13-25(2)3)26-11-10-19(23-26)30(28,29)24-21(27)22-20-17-8-4-6-15(17)12-16-7-5-9-18(16)20/h9-12,14-15H,13H2,1-8H3,(H2,24,26,29);9,12-13H,3-8,10-11,14H2,1-2H3,(H2,23,25,28);10-12,22H,4-9,13H2,1-3H3,(H2,23,25,27);10-12,14H,4-9,13H2,1-3H3,(H2,22,24,27)/t;;;14-/m...0/s1
InChIKeyMUBJIRUHPNMJPJ-UFVCJTMNSA-N
MW1774.31 g/mol
LogP11.32
Rot. Bonds26

About 1-[1-[1-[(dimethylamino)methyl]cyclopropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[1-[(2S)-1-(dimethylamino)propan-2-yl]pyrazol-3-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-[2-methyl-1-(methylamino)propan-2-yl]pyrazol-3-yl]sulfonylurea

1-[1-[1-[(dimethylamino)methyl]cyclopropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[1-[(2S)-1-(dimethylamino)propan-2-yl]pyrazol-3-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-[2-methyl-1-(methylamino)propan-2-yl]pyrazol-3-yl]sulfonylurea (PubChem CID 159671573) has the molecular formula C86H121FN20O12S4 and a molecular weight of 1774.31 g/mol. Its IUPAC name is 1-[1-[1-[(dimethylamino)methyl]cyclopropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[1-[(2S)-1-(dimethylamino)propan-2-yl]pyrazol-3-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-[2-methyl-1-(methylamino)propan-2-yl]pyrazol-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[1-[1-[(dimethylamino)methyl]cyclopropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[1-[(2S)-1-(dimethylamino)propan-2-yl]pyrazol-3-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-[2-methyl-1-(methylamino)propan-2-yl]pyrazol-3-yl]sulfonylurea
PubChem CID159671573
Molecular FormulaC86H121FN20O12S4
Molecular Weight1774.31 g/mol
Exact Mass1772.83
IUPAC Name1-[1-[1-[(dimethylamino)methyl]cyclopropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[1-[(2S)-1-(dimethylamino)propan-2-yl]pyrazol-3-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-[2-methyl-1-(methylamino)propan-2-yl]pyrazol-3-yl]sulfonylurea
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1ccn(C(C)(C)CN(C)C)n1.CN(C)CC1(n2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)n2)CC1.CNCC(C)(C)n1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.C[C@@H](CN(C)C)n1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C22H34FN5O3S.C22H29N5O3S.2C21H29N5O3S/c1-14(2)17-11-16(23)12-18(15(3)4)20(17)24-21(29)26-32(30,31)19-9-10-28(25-19)22(5,6)13-27(7)8;1-26(2)14-22(10-11-22)27-12-9-19(24-27)31(29,30)25-21(28)23-20-17-7-3-5-15(17)13-16-6-4-8-18(16)20;1-21(2,13-22-3)26-11-10-18(24-26)30(28,29)25-20(27)23-19-16-8-4-6-14(16)12-15-7-5-9-17(15)19;1-14(13-25(2)3)26-11-10-19(23-26)30(28,29)24-21(27)22-20-17-8-4-6-15(17)12-16-7-5-9-18(16)20/h9-12,14-15H,13H2,1-8H3,(H2,24,26,29);9,12-13H,3-8,10-11,14H2,1-2H3,(H2,23,25,28);10-12,22H,4-9,13H2,1-3H3,(H2,23,25,27);10-12,14H,4-9,13H2,1-3H3,(H2,22,24,27)/t;;;14-/m...0/s1
InChIKeyMUBJIRUHPNMJPJ-UFVCJTMNSA-N
XLogP11.32
TPSA394.11 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001774.31
LogP ≤ 511.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Analyze 1-[1-[1-[(dimethylamino)methyl]cyclopropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[1-[(2S)-1-(dimethylamino)propan-2-yl]pyrazol-3-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-[2-methyl-1-(methylamino)propan-2-yl]pyrazol-3-yl]sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(dimethylamino)methyl]cyclopropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[1-[(2S)-1-(dimethylamino)propan-2-yl]pyrazol-3-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-[2-methyl-1-(methylamino)propan-2-yl]pyrazol-3-yl]sulfonylurea?
The IUPAC name of 1-[1-[1-[(dimethylamino)methyl]cyclopropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[1-[(2S)-1-(dimethylamino)propan-2-yl]pyrazol-3-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-[2-methyl-1-(methylamino)propan-2-yl]pyrazol-3-yl]sulfonylurea (CID 159671573) is 1-[1-[1-[(dimethylamino)methyl]cyclopropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[1-[(2S)-1-(dimethylamino)propan-2-yl]pyrazol-3-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-[2-methyl-1-(methylamino)propan-2-yl]pyrazol-3-yl]sulfonylurea.
What is the SMILES notation for 1-[1-[1-[(dimethylamino)methyl]cyclopropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[1-[(2S)-1-(dimethylamino)propan-2-yl]pyrazol-3-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-[2-methyl-1-(methylamino)propan-2-yl]pyrazol-3-yl]sulfonylurea?
The canonical SMILES for 1-[1-[1-[(dimethylamino)methyl]cyclopropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[1-[(2S)-1-(dimethylamino)propan-2-yl]pyrazol-3-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-[2-methyl-1-(methylamino)propan-2-yl]pyrazol-3-yl]sulfonylurea is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1ccn(C(C)(C)CN(C)C)n1.CN(C)CC1(n2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)n2)CC1.CNCC(C)(C)n1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.C[C@@H](CN(C)C)n1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.
What is the InChIKey of 1-[1-[1-[(dimethylamino)methyl]cyclopropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[1-[(2S)-1-(dimethylamino)propan-2-yl]pyrazol-3-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-[2-methyl-1-(methylamino)propan-2-yl]pyrazol-3-yl]sulfonylurea?
The InChIKey is MUBJIRUHPNMJPJ-UFVCJTMNSA-N. The full InChI is InChI=1S/C22H34FN5O3S.C22H29N5O3S.2C21H29N5O3S/c1-14(2)17-11-16(23)12-18(15(3)4)20(17)24-21(29)26-32(30,31)19-9-10-28(25-19)22(5,6)13-27(7)8;1-26(2)14-22(10-11-22)27-12-9-19(24-27)31(29,30)25-21(28)23-20-17-7-3-5-15(17)13-16-6-4-8-18(16)20;1-21(2,13-22-3)26-11-10-18(24-26)30(28,29)25-20(27)23-19-16-8-4-6-14(16)12-15-7-5-9-17(15)19;1-14(13-25(2)3)26-11-10-19(23-26)30(28,29)24-21(27)22-20-17-8-4-6-15(17)12-16-7-5-9-18(16)20/h9-12,14-15H,13H2,1-8H3,(H2,24,26,29);9,12-13H,3-8,10-11,14H2,1-2H3,(H2,23,25,28);10-12,22H,4-9,13H2,1-3H3,(H2,23,25,27);10-12,14H,4-9,13H2,1-3H3,(H2,22,24,27)/t;;;14-/m...0/s1.
What are the key properties of 1-[1-[1-[(dimethylamino)methyl]cyclopropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[1-[(2S)-1-(dimethylamino)propan-2-yl]pyrazol-3-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-[2-methyl-1-(methylamino)propan-2-yl]pyrazol-3-yl]sulfonylurea?
1-[1-[1-[(dimethylamino)methyl]cyclopropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[1-[(2S)-1-(dimethylamino)propan-2-yl]pyrazol-3-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-[2-methyl-1-(methylamino)propan-2-yl]pyrazol-3-yl]sulfonylurea has a molecular weight of 1774.31 g/mol, XLogP of 11.32, 26 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(dimethylamino)methyl]cyclopropyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[1-[(2S)-1-(dimethylamino)propan-2-yl]pyrazol-3-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-[2-methyl-1-(methylamino)propan-2-yl]pyrazol-3-yl]sulfonylurea is sourced from PubChem (CID 159671573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).