3-[[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]carbamoylsulfamoyl]-N-(2-methoxyethyl)-1-methyl-N-propylpyrazole-5-carboxamide

C58H78F2N12O12S2 — CID 162159458

IUPAC3-[[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]carbamoylsulfamoyl]-N-(2-methoxyethyl)-1-methyl-N-propylpyrazole-5-carboxamide
SMILESCCCN(CCOC)C(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(OC(C)C)c3)cc(F)cc2C(C)C)nn1C.CCCN(CCOC)C(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(OC(C)C)c3)cc(F)cc2C(C)C)nn1C
InChIInChI=1S/2C29H39FN6O6S/c2*1-8-11-36(12-13-41-7)28(37)24-17-26(33-35(24)6)43(39,40)34-29(38)32-27-22(18(2)3)15-21(30)16-23(27)20-9-10-31-25(14-20)42-19(4)5/h2*9-10,14-19H,8,11-13H2,1-7H3,(H2,32,34,38)
InChIKeyZMGXFQSBDSORJK-UHFFFAOYSA-N
MW1237.46 g/mol
LogP9.08
Rot. Bonds26

About 3-[[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]carbamoylsulfamoyl]-N-(2-methoxyethyl)-1-methyl-N-propylpyrazole-5-carboxamide

3-[[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]carbamoylsulfamoyl]-N-(2-methoxyethyl)-1-methyl-N-propylpyrazole-5-carboxamide (PubChem CID 162159458) has the molecular formula C58H78F2N12O12S2 and a molecular weight of 1237.46 g/mol. Its IUPAC name is 3-[[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]carbamoylsulfamoyl]-N-(2-methoxyethyl)-1-methyl-N-propylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]carbamoylsulfamoyl]-N-(2-methoxyethyl)-1-methyl-N-propylpyrazole-5-carboxamide
PubChem CID162159458
Molecular FormulaC58H78F2N12O12S2
Molecular Weight1237.46 g/mol
Exact Mass1236.53
IUPAC Name3-[[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]carbamoylsulfamoyl]-N-(2-methoxyethyl)-1-methyl-N-propylpyrazole-5-carboxamide
SMILESCCCN(CCOC)C(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(OC(C)C)c3)cc(F)cc2C(C)C)nn1C.CCCN(CCOC)C(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(OC(C)C)c3)cc(F)cc2C(C)C)nn1C
InChIInChI=1S/2C29H39FN6O6S/c2*1-8-11-36(12-13-41-7)28(37)24-17-26(33-35(24)6)43(39,40)34-29(38)32-27-22(18(2)3)15-21(30)16-23(27)20-9-10-31-25(14-20)42-19(4)5/h2*9-10,14-19H,8,11-13H2,1-7H3,(H2,32,34,38)
InChIKeyZMGXFQSBDSORJK-UHFFFAOYSA-N
XLogP9.08
TPSA289.50 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.46
LogP ≤ 59.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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Related Compounds

1-[5-[(dimethylamino)methyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethyl)-4-pyridinyl]phenyl]urea
CID 155313259
3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-diethyl-1-methylpyrazole-5-carboxamide
CID 137499531
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide
CID 137499616
1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea
CID 150340312
3-[[3-[2-methoxyethyl(methyl)amino]-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
CID 155187914
[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl] cyanate;1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-(3-methoxypropylsulfonyl)urea;3-methoxypropane-1-sulfonamide
CID 159393946
1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea
CID 155613830
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-[[2-hydroxyethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-[[2-methoxyethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[[2-hydroxyethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-[[2-methoxyethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonylurea
CID 162036273
1-[2-[2-(dimethylamino)-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;1-[4-fluoro-2-(2-methoxy-6-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-methylsulfonylurea
CID 165005856
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(6-methoxypyridazin-3-yl)sulfonylurea
CID 137404026
1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea
CID 155627816
1-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonimidoyl]-3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]urea
CID 159603152

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]carbamoylsulfamoyl]-N-(2-methoxyethyl)-1-methyl-N-propylpyrazole-5-carboxamide?
The IUPAC name of 3-[[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]carbamoylsulfamoyl]-N-(2-methoxyethyl)-1-methyl-N-propylpyrazole-5-carboxamide (CID 162159458) is 3-[[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]carbamoylsulfamoyl]-N-(2-methoxyethyl)-1-methyl-N-propylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]carbamoylsulfamoyl]-N-(2-methoxyethyl)-1-methyl-N-propylpyrazole-5-carboxamide?
The canonical SMILES for 3-[[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]carbamoylsulfamoyl]-N-(2-methoxyethyl)-1-methyl-N-propylpyrazole-5-carboxamide is CCCN(CCOC)C(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(OC(C)C)c3)cc(F)cc2C(C)C)nn1C.CCCN(CCOC)C(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(-c3ccnc(OC(C)C)c3)cc(F)cc2C(C)C)nn1C.
What is the InChIKey of 3-[[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]carbamoylsulfamoyl]-N-(2-methoxyethyl)-1-methyl-N-propylpyrazole-5-carboxamide?
The InChIKey is ZMGXFQSBDSORJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H39FN6O6S/c2*1-8-11-36(12-13-41-7)28(37)24-17-26(33-35(24)6)43(39,40)34-29(38)32-27-22(18(2)3)15-21(30)16-23(27)20-9-10-31-25(14-20)42-19(4)5/h2*9-10,14-19H,8,11-13H2,1-7H3,(H2,32,34,38).
What are the key properties of 3-[[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]carbamoylsulfamoyl]-N-(2-methoxyethyl)-1-methyl-N-propylpyrazole-5-carboxamide?
3-[[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]carbamoylsulfamoyl]-N-(2-methoxyethyl)-1-methyl-N-propylpyrazole-5-carboxamide has a molecular weight of 1237.46 g/mol, XLogP of 9.08, 26 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]carbamoylsulfamoyl]-N-(2-methoxyethyl)-1-methyl-N-propylpyrazole-5-carboxamide is sourced from PubChem (CID 162159458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).