1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C92H118F2N24O12S4 — CID 158251522

IUPAC1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.CC(C)n1nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1CCN(C)C.CCn1nc(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(C#N)c3)cc(F)cc2C(C)C)cc1CN(C)C.CN(C)C(C)(C)c1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C
InChIInChI=1S/C24H28FN7O3S.C23H26FN7O3S.C23H33N5O3S.C22H31N5O3S/c1-6-32-19(14-31(4)5)12-22(29-32)36(34,35)30-24(33)28-23-20(15(2)3)10-17(25)11-21(23)16-7-8-27-18(9-16)13-26;1-14(2)19-9-16(24)10-20(15-6-7-26-17(8-15)12-25)22(19)27-23(32)29-35(33,34)21-11-18(13-30(3)4)31(5)28-21;1-15(2)28-18(11-12-27(3)4)14-21(25-28)32(30,31)26-23(29)24-22-19-9-5-7-16(19)13-17-8-6-10-20(17)22;1-22(2,26(3)4)18-13-19(24-27(18)5)31(29,30)25-21(28)23-20-16-10-6-8-14(16)12-15-9-7-11-17(15)20/h7-12,15H,6,14H2,1-5H3,(H2,28,30,33);6-11,14H,13H2,1-5H3,(H2,27,29,32);13-15H,5-12H2,1-4H3,(H2,24,26,29);12-13H,6-11H2,1-5H3,(H2,23,25,28)
InChIKeyGGTRCBTUMIEHDA-UHFFFAOYSA-N
MW1918.38 g/mol
LogP12.62
Rot. Bonds27

About 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 158251522) has the molecular formula C92H118F2N24O12S4 and a molecular weight of 1918.38 g/mol. Its IUPAC name is 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID158251522
Molecular FormulaC92H118F2N24O12S4
Molecular Weight1918.38 g/mol
Exact Mass1916.82
IUPAC Name1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.CC(C)n1nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1CCN(C)C.CCn1nc(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(C#N)c3)cc(F)cc2C(C)C)cc1CN(C)C.CN(C)C(C)(C)c1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C
InChIInChI=1S/C24H28FN7O3S.C23H26FN7O3S.C23H33N5O3S.C22H31N5O3S/c1-6-32-19(14-31(4)5)12-22(29-32)36(34,35)30-24(33)28-23-20(15(2)3)10-17(25)11-21(23)16-7-8-27-18(9-16)13-26;1-14(2)19-9-16(24)10-20(15-6-7-26-17(8-15)12-25)22(19)27-23(32)29-35(33,34)21-11-18(13-30(3)4)31(5)28-21;1-15(2)28-18(11-12-27(3)4)14-21(25-28)32(30,31)26-23(29)24-22-19-9-5-7-16(19)13-17-8-6-10-20(17)22;1-22(2,26(3)4)18-13-19(24-27(18)5)31(29,30)25-21(28)23-20-16-10-6-8-14(16)12-15-9-7-11-17(15)20/h7-12,15H,6,14H2,1-5H3,(H2,28,30,33);6-11,14H,13H2,1-5H3,(H2,27,29,32);13-15H,5-12H2,1-4H3,(H2,24,26,29);12-13H,6-11H2,1-5H3,(H2,23,25,28)
InChIKeyGGTRCBTUMIEHDA-UHFFFAOYSA-N
XLogP12.62
TPSA458.68 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001918.38
LogP ≤ 512.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 158251522) is 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.CC(C)n1nc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1CCN(C)C.CCn1nc(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(C#N)c3)cc(F)cc2C(C)C)cc1CN(C)C.CN(C)C(C)(C)c1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C.
What is the InChIKey of 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is GGTRCBTUMIEHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O3S.C23H26FN7O3S.C23H33N5O3S.C22H31N5O3S/c1-6-32-19(14-31(4)5)12-22(29-32)36(34,35)30-24(33)28-23-20(15(2)3)10-17(25)11-21(23)16-7-8-27-18(9-16)13-26;1-14(2)19-9-16(24)10-20(15-6-7-26-17(8-15)12-25)22(19)27-23(32)29-35(33,34)21-11-18(13-30(3)4)31(5)28-21;1-15(2)28-18(11-12-27(3)4)14-21(25-28)32(30,31)26-23(29)24-22-19-9-5-7-16(19)13-17-8-6-10-20(17)22;1-22(2,26(3)4)18-13-19(24-27(18)5)31(29,30)25-21(28)23-20-16-10-6-8-14(16)12-15-9-7-11-17(15)20/h7-12,15H,6,14H2,1-5H3,(H2,28,30,33);6-11,14H,13H2,1-5H3,(H2,27,29,32);13-15H,5-12H2,1-4H3,(H2,24,26,29);12-13H,6-11H2,1-5H3,(H2,23,25,28).
What are the key properties of 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 1918.38 g/mol, XLogP of 12.62, 27 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonylurea;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[5-[2-(dimethylamino)propan-2-yl]-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 158251522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).