1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

C22H24F4N6O3S — CID 70816169

IUPAC1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESCC(C)c1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CNS(N)(=O)=O)c(F)c2)c1
InChIInChI=1S/C22H24F4N6O3S/c1-13(2)14-4-3-5-17(8-14)32-18(10-20(31-32)22(24,25)26)12-28-21(33)30-16-7-6-15(19(23)9-16)11-29-36(27,34)35/h3-10,13,29H,11-12H2,1-2H3,(H2,27,34,35)(H2,28,30,33)
InChIKeyPXYVSPVUKXZTLN-UHFFFAOYSA-N
MW528.53 g/mol
LogP3.77
Rot. Bonds8

About 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (PubChem CID 70816169) has the molecular formula C22H24F4N6O3S and a molecular weight of 528.53 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
PubChem CID70816169
Molecular FormulaC22H24F4N6O3S
Molecular Weight528.53 g/mol
Exact Mass528.16
IUPAC Name1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESCC(C)c1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CNS(N)(=O)=O)c(F)c2)c1
InChIInChI=1S/C22H24F4N6O3S/c1-13(2)14-4-3-5-17(8-14)32-18(10-20(31-32)22(24,25)26)12-28-21(33)30-16-7-6-15(19(23)9-16)11-29-36(27,34)35/h3-10,13,29H,11-12H2,1-2H3,(H2,27,34,35)(H2,28,30,33)
InChIKeyPXYVSPVUKXZTLN-UHFFFAOYSA-N
XLogP3.77
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-(5-Phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl)propyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 52951990
1-(2-oxo-1H-quinolin-5-yl)-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 162665613
1-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
CID 162669094
N-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 49804506
4-(5-Phenyl-3-{2-[3-(3-trifluoromethyl-phenyl)-ureido]-ethyl}-pyrazol-1-yl)-benzenesulfonamide
CID 52951275
4-{5-Phenyl-3-[3-(3-trifluoromethyl-phenyl)-ureidomethyl]-pyrazol-1-yl}-benzenesulfonamide
CID 52951613
4-(5-Phenyl-3-{3-[3-(3-trifluoromethyl-phenyl)-ureido]-propyl}-pyrazol-1-yl)-benzenesulfonamide
CID 52951735
4-(5-p-Tolyl-3-{3-[3-(3-trifluoromethyl-phenyl)-ureido]-propyl}-pyrazol-1-yl)-benzenesulfonamide
CID 52951736
1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 26743431
1-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea
CID 28960230
1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-propan-2-ylurea
CID 40777669
1-[3-[5-(4-Fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118719464

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (CID 70816169) is 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is CC(C)c1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CNS(N)(=O)=O)c(F)c2)c1.
What is the InChIKey of 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The InChIKey is PXYVSPVUKXZTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N6O3S/c1-13(2)14-4-3-5-17(8-14)32-18(10-20(31-32)22(24,25)26)12-28-21(33)30-16-7-6-15(19(23)9-16)11-29-36(27,34)35/h3-10,13,29H,11-12H2,1-2H3,(H2,27,34,35)(H2,28,30,33).
What are the key properties of 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea has a molecular weight of 528.53 g/mol, XLogP of 3.77, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 70816169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).