1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-methoxypropylsulfonyl)urea;1-(3-methoxypropylsulfonyl)-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

C106H127F4N17O21S5 — CID 157495675

IUPAC1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-methoxypropylsulfonyl)urea;1-(3-methoxypropylsulfonyl)-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
SMILESCCN(CCCS(=O)(=O)NC(=O)Nc1c(-c2ccncc2)cc(F)c2c1CCC2)Cc1ccccc1.COCCCS(=O)(=O)NC(=O)Nc1c(-c2ccnc(OC)c2)cc(F)cc1C(C)C.COCCCS(=O)(=O)NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2.COCCCS(=O)(=O)NC(=O)Nc1c(-c2ccncc2)cc(F)c2c1CCC2.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)CCCOC)ccn1
InChIInChI=1S/C27H31FN4O3S.C20H23FN4O4S.C20H26FN3O5S.C20H25N3O5S.C19H22FN3O4S/c1-2-32(19-20-8-4-3-5-9-20)16-7-17-36(34,35)31-27(33)30-26-23-11-6-10-22(23)25(28)18-24(26)21-12-14-29-15-13-21;1-13(2)16-11-15(21)12-17(14-6-7-23-18(10-14)22-3)19(16)24-20(26)25-30(27,28)9-5-8-29-4;1-13(2)16-11-15(21)12-17(14-6-7-22-18(10-14)29-4)19(16)23-20(25)24-30(26,27)9-5-8-28-3;1-27-11-4-12-29(25,26)23-20(24)22-19-16-6-3-5-14(16)7-8-17(19)15-9-10-21-18(13-15)28-2;1-27-10-3-11-28(25,26)23-19(24)22-18-15-5-2-4-14(15)17(20)12-16(18)13-6-8-21-9-7-13/h3-5,8-9,12-15,18H,2,6-7,10-11,16-17,19H2,1H3,(H2,30,31,33);6-7,10-13H,5,8-9H2,1-2,4H3,(H2,24,25,26);6-7,10-13H,5,8-9H2,1-4H3,(H2,23,24,25);7-10,13H,3-6,11-12H2,1-2H3,(H2,22,23,24);6-9,12H,2-5,10-11H2,1H3,(H2,22,23,24)
InChIKeyBXUOYJBMYZVEAT-UHFFFAOYSA-N
MW2211.61 g/mol
LogP17.89
Rot. Bonds42

About 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-methoxypropylsulfonyl)urea;1-(3-methoxypropylsulfonyl)-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-methoxypropylsulfonyl)urea;1-(3-methoxypropylsulfonyl)-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 157495675) has the molecular formula C106H127F4N17O21S5 and a molecular weight of 2211.61 g/mol. Its IUPAC name is 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-methoxypropylsulfonyl)urea;1-(3-methoxypropylsulfonyl)-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-methoxypropylsulfonyl)urea;1-(3-methoxypropylsulfonyl)-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID157495675
Molecular FormulaC106H127F4N17O21S5
Molecular Weight2211.61 g/mol
Exact Mass2209.79
IUPAC Name1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-methoxypropylsulfonyl)urea;1-(3-methoxypropylsulfonyl)-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
SMILESCCN(CCCS(=O)(=O)NC(=O)Nc1c(-c2ccncc2)cc(F)c2c1CCC2)Cc1ccccc1.COCCCS(=O)(=O)NC(=O)Nc1c(-c2ccnc(OC)c2)cc(F)cc1C(C)C.COCCCS(=O)(=O)NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2.COCCCS(=O)(=O)NC(=O)Nc1c(-c2ccncc2)cc(F)c2c1CCC2.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)CCCOC)ccn1
InChIInChI=1S/C27H31FN4O3S.C20H23FN4O4S.C20H26FN3O5S.C20H25N3O5S.C19H22FN3O4S/c1-2-32(19-20-8-4-3-5-9-20)16-7-17-36(34,35)31-27(33)30-26-23-11-6-10-22(23)25(28)18-24(26)21-12-14-29-15-13-21;1-13(2)16-11-15(21)12-17(14-6-7-23-18(10-14)22-3)19(16)24-20(26)25-30(27,28)9-5-8-29-4;1-13(2)16-11-15(21)12-17(14-6-7-22-18(10-14)29-4)19(16)23-20(25)24-30(26,27)9-5-8-28-3;1-27-11-4-12-29(25,26)23-20(24)22-19-16-6-3-5-14(16)7-8-17(19)15-9-10-21-18(13-15)28-2;1-27-10-3-11-28(25,26)23-19(24)22-18-15-5-2-4-14(15)17(20)12-16(18)13-6-8-21-9-7-13/h3-5,8-9,12-15,18H,2,6-7,10-11,16-17,19H2,1H3,(H2,30,31,33);6-7,10-13H,5,8-9H2,1-2,4H3,(H2,24,25,26);6-7,10-13H,5,8-9H2,1-4H3,(H2,23,24,25);7-10,13H,3-6,11-12H2,1-2H3,(H2,22,23,24);6-9,12H,2-5,10-11H2,1H3,(H2,22,23,24)
InChIKeyBXUOYJBMYZVEAT-UHFFFAOYSA-N
XLogP17.89
TPSA503.78 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds42
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002211.61
LogP ≤ 517.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-methoxypropylsulfonyl)urea;1-(3-methoxypropylsulfonyl)-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-methoxypropylsulfonyl)urea;1-(3-methoxypropylsulfonyl)-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The IUPAC name of 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-methoxypropylsulfonyl)urea;1-(3-methoxypropylsulfonyl)-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (CID 157495675) is 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-methoxypropylsulfonyl)urea;1-(3-methoxypropylsulfonyl)-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.
What is the SMILES notation for 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-methoxypropylsulfonyl)urea;1-(3-methoxypropylsulfonyl)-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The canonical SMILES for 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-methoxypropylsulfonyl)urea;1-(3-methoxypropylsulfonyl)-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is CCN(CCCS(=O)(=O)NC(=O)Nc1c(-c2ccncc2)cc(F)c2c1CCC2)Cc1ccccc1.COCCCS(=O)(=O)NC(=O)Nc1c(-c2ccnc(OC)c2)cc(F)cc1C(C)C.COCCCS(=O)(=O)NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2.COCCCS(=O)(=O)NC(=O)Nc1c(-c2ccncc2)cc(F)c2c1CCC2.[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)CCCOC)ccn1.
What is the InChIKey of 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-methoxypropylsulfonyl)urea;1-(3-methoxypropylsulfonyl)-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is BXUOYJBMYZVEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3S.C20H23FN4O4S.C20H26FN3O5S.C20H25N3O5S.C19H22FN3O4S/c1-2-32(19-20-8-4-3-5-9-20)16-7-17-36(34,35)31-27(33)30-26-23-11-6-10-22(23)25(28)18-24(26)21-12-14-29-15-13-21;1-13(2)16-11-15(21)12-17(14-6-7-23-18(10-14)22-3)19(16)24-20(26)25-30(27,28)9-5-8-29-4;1-13(2)16-11-15(21)12-17(14-6-7-22-18(10-14)29-4)19(16)23-20(25)24-30(26,27)9-5-8-28-3;1-27-11-4-12-29(25,26)23-20(24)22-19-16-6-3-5-14(16)7-8-17(19)15-9-10-21-18(13-15)28-2;1-27-10-3-11-28(25,26)23-19(24)22-18-15-5-2-4-14(15)17(20)12-16(18)13-6-8-21-9-7-13/h3-5,8-9,12-15,18H,2,6-7,10-11,16-17,19H2,1H3,(H2,30,31,33);6-7,10-13H,5,8-9H2,1-2,4H3,(H2,24,25,26);6-7,10-13H,5,8-9H2,1-4H3,(H2,23,24,25);7-10,13H,3-6,11-12H2,1-2H3,(H2,22,23,24);6-9,12H,2-5,10-11H2,1H3,(H2,22,23,24).
What are the key properties of 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-methoxypropylsulfonyl)urea;1-(3-methoxypropylsulfonyl)-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-methoxypropylsulfonyl)urea;1-(3-methoxypropylsulfonyl)-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 2211.61 g/mol, XLogP of 17.89, 42 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(ethyl)amino]propylsulfonyl]-3-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)urea;1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(3-methoxypropylsulfonyl)urea;1-(3-methoxypropylsulfonyl)-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 157495675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).