1-(1-ethylpiperidin-4-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylurea

C88H115FN16O13S4 — CID 157242866

IUPAC1-(1-ethylpiperidin-4-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylurea
SMILESCCN1CCC(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)C)CC1.CCN1CCC(S(=O)(=O)NC(=O)Nc2c(-c3ccncc3)ccc3c2CCC3)CC1.[2H]C([2H])([2H])C([2H])([2H])N1CCC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1.[C-]#[N+]c1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)C2CCN(CC)CC2)CCC3)ccn1
InChIInChI=1S/C23H31FN4O4S.C23H27N5O3S.C22H28N4O3S.C20H29N3O3S/c1-5-28-10-7-18(8-11-28)33(30,31)27-23(29)26-22-19(15(2)3)13-17(24)14-20(22)16-6-9-25-21(12-16)32-4;1-3-28-13-10-18(11-14-28)32(30,31)27-23(29)26-22-19-6-4-5-16(19)7-8-20(22)17-9-12-25-21(15-17)24-2;1-2-26-14-10-18(11-15-26)30(28,29)25-22(27)24-21-19-5-3-4-16(19)6-7-20(21)17-8-12-23-13-9-17;1-2-23-11-9-16(10-12-23)27(25,26)22-20(24)21-19-17-7-3-5-14(17)13-15-6-4-8-18(15)19/h6,9,12-15,18H,5,7-8,10-11H2,1-4H3,(H2,26,27,29);7-9,12,15,18H,3-6,10-11,13-14H2,1H3,(H2,26,27,29);6-9,12-13,18H,2-5,10-11,14-15H2,1H3,(H2,24,25,27);13,16H,2-12H2,1H3,(H2,21,22,24)/i;;;1D3,2D2
InChIKeyAVKJEEBTFXUHFG-YVPQIRDQSA-N
MW1757.28 g/mol
LogP13.45
Rot. Bonds22

About 1-(1-ethylpiperidin-4-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylurea

1-(1-ethylpiperidin-4-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylurea (PubChem CID 157242866) has the molecular formula C88H115FN16O13S4 and a molecular weight of 1757.28 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-4-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylurea.

Molecular Properties

Compound Name1-(1-ethylpiperidin-4-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylurea
PubChem CID157242866
Molecular FormulaC88H115FN16O13S4
Molecular Weight1757.28 g/mol
Exact Mass1755.80
IUPAC Name1-(1-ethylpiperidin-4-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylurea
SMILESCCN1CCC(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)C)CC1.CCN1CCC(S(=O)(=O)NC(=O)Nc2c(-c3ccncc3)ccc3c2CCC3)CC1.[2H]C([2H])([2H])C([2H])([2H])N1CCC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1.[C-]#[N+]c1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)C2CCN(CC)CC2)CCC3)ccn1
InChIInChI=1S/C23H31FN4O4S.C23H27N5O3S.C22H28N4O3S.C20H29N3O3S/c1-5-28-10-7-18(8-11-28)33(30,31)27-23(29)26-22-19(15(2)3)13-17(24)14-20(22)16-6-9-25-21(12-16)32-4;1-3-28-13-10-18(11-14-28)32(30,31)27-23(29)26-22-19-6-4-5-16(19)7-8-20(22)17-9-12-25-21(15-17)24-2;1-2-26-14-10-18(11-15-26)30(28,29)25-22(27)24-21-19-5-3-4-16(19)6-7-20(21)17-8-12-23-13-9-17;1-2-23-11-9-16(10-12-23)27(25,26)22-20(24)21-19-17-7-3-5-14(17)13-15-6-4-8-18(15)19/h6,9,12-15,18H,5,7-8,10-11H2,1-4H3,(H2,26,27,29);7-9,12,15,18H,3-6,10-11,13-14H2,1H3,(H2,26,27,29);6-9,12-13,18H,2-5,10-11,14-15H2,1H3,(H2,24,25,27);13,16H,2-12H2,1H3,(H2,21,22,24)/i;;;1D3,2D2
InChIKeyAVKJEEBTFXUHFG-YVPQIRDQSA-N
XLogP13.45
TPSA366.30 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001757.28
LogP ≤ 513.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-(1-ethylpiperidin-4-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-4-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylurea?
The IUPAC name of 1-(1-ethylpiperidin-4-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylurea (CID 157242866) is 1-(1-ethylpiperidin-4-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylurea.
What is the SMILES notation for 1-(1-ethylpiperidin-4-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylurea?
The canonical SMILES for 1-(1-ethylpiperidin-4-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylurea is CCN1CCC(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)C)CC1.CCN1CCC(S(=O)(=O)NC(=O)Nc2c(-c3ccncc3)ccc3c2CCC3)CC1.[2H]C([2H])([2H])C([2H])([2H])N1CCC(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1.[C-]#[N+]c1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)C2CCN(CC)CC2)CCC3)ccn1.
What is the InChIKey of 1-(1-ethylpiperidin-4-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylurea?
The InChIKey is AVKJEEBTFXUHFG-YVPQIRDQSA-N. The full InChI is InChI=1S/C23H31FN4O4S.C23H27N5O3S.C22H28N4O3S.C20H29N3O3S/c1-5-28-10-7-18(8-11-28)33(30,31)27-23(29)26-22-19(15(2)3)13-17(24)14-20(22)16-6-9-25-21(12-16)32-4;1-3-28-13-10-18(11-14-28)32(30,31)27-23(29)26-22-19-6-4-5-16(19)7-8-20(22)17-9-12-25-21(15-17)24-2;1-2-26-14-10-18(11-15-26)30(28,29)25-22(27)24-21-19-5-3-4-16(19)6-7-20(21)17-8-12-23-13-9-17;1-2-23-11-9-16(10-12-23)27(25,26)22-20(24)21-19-17-7-3-5-14(17)13-15-6-4-8-18(15)19/h6,9,12-15,18H,5,7-8,10-11H2,1-4H3,(H2,26,27,29);7-9,12,15,18H,3-6,10-11,13-14H2,1H3,(H2,26,27,29);6-9,12-13,18H,2-5,10-11,14-15H2,1H3,(H2,24,25,27);13,16H,2-12H2,1H3,(H2,21,22,24)/i;;;1D3,2D2.
What are the key properties of 1-(1-ethylpiperidin-4-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylurea?
1-(1-ethylpiperidin-4-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylurea has a molecular weight of 1757.28 g/mol, XLogP of 13.45, 22 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-4-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-(1-ethylpiperidin-4-yl)sulfonyl-3-(5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylurea is sourced from PubChem (CID 157242866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).