4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

C27H28FN7O5S — CID 58385379

IUPAC4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(S(N)(=O)=O)cc3)c(F)c2)ccn1
InChIInChI=1S/C27H28FN7O5S/c1-27(2,3)23-15-24(35(34-23)16-5-8-19(9-6-16)41(29,38)39)33-26(37)32-21-10-7-17(13-20(21)28)40-18-11-12-31-22(14-18)25(36)30-4/h5-15H,1-4H3,(H,30,36)(H2,29,38,39)(H2,32,33,37)
InChIKeyUSSUDVAWUGNDFG-UHFFFAOYSA-N
MW581.63 g/mol
LogP4.15
Rot. Bonds7

About 4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 58385379) has the molecular formula C27H28FN7O5S and a molecular weight of 581.63 g/mol. Its IUPAC name is 4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
PubChem CID58385379
Molecular FormulaC27H28FN7O5S
Molecular Weight581.63 g/mol
Exact Mass581.19
IUPAC Name4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(S(N)(=O)=O)cc3)c(F)c2)ccn1
InChIInChI=1S/C27H28FN7O5S/c1-27(2,3)23-15-24(35(34-23)16-5-8-19(9-6-16)41(29,38)39)33-26(37)32-21-10-7-17(13-20(21)28)40-18-11-12-31-22(14-18)25(36)30-4/h5-15H,1-4H3,(H,30,36)(H2,29,38,39)(H2,32,33,37)
InChIKeyUSSUDVAWUGNDFG-UHFFFAOYSA-N
XLogP4.15
TPSA170.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.63
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385310
6-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 91515893
4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide
CID 58385355
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea
CID 176549230
4-[4-[(3-tert-butyl-1-imidazo[1,2-a]pyridin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide
CID 70655875
1-[1-[4-(2-aminoethoxy)phenyl]-3-tert-butylpyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 11613280
4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide
CID 58385486
[3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane
CID 143712332
4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385468
1-[3-tert-butyl-1-(4-cyanophenyl)pyrazol-5-yl]-3-[2-fluoro-4-[[2-(1-methylpyrazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25105763
3-[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylbenzamide
CID 171137737
(2S)-2-[[4-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methylamino]propanamide
CID 67022331

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide (CID 58385379) is 4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(S(N)(=O)=O)cc3)c(F)c2)ccn1.
What is the InChIKey of 4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is USSUDVAWUGNDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O5S/c1-27(2,3)23-15-24(35(34-23)16-5-8-19(9-6-16)41(29,38)39)33-26(37)32-21-10-7-17(13-20(21)28)40-18-11-12-31-22(14-18)25(36)30-4/h5-15H,1-4H3,(H,30,36)(H2,29,38,39)(H2,32,33,37).
What are the key properties of 4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 581.63 g/mol, XLogP of 4.15, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 58385379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).