4-(2-chloro-6-fluorophenyl)-1-cyclopropyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide

C22H21ClF4N4O2 — CID 154636178

IUPAC4-(2-chloro-6-fluorophenyl)-1-cyclopropyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
SMILESCC(C)(O)Cn1ncc(-c2c(C(N)=O)c(-c3c(F)cccc3Cl)cn2C2CC2)c1C(F)(F)F
InChIInChI=1S/C22H21ClF4N4O2/c1-21(2,33)10-31-19(22(25,26)27)12(8-29-31)18-17(20(28)32)13(9-30(18)11-6-7-11)16-14(23)4-3-5-15(16)24/h3-5,8-9,11,33H,6-7,10H2,1-2H3,(H2,28,32)
InChIKeyZBIDEOSXLMAMEN-UHFFFAOYSA-N
MW484.88 g/mol
LogP5.03
Rot. Bonds6

About 4-(2-chloro-6-fluorophenyl)-1-cyclopropyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide

4-(2-chloro-6-fluorophenyl)-1-cyclopropyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide (PubChem CID 154636178) has the molecular formula C22H21ClF4N4O2 and a molecular weight of 484.88 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-1-cyclopropyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-1-cyclopropyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
PubChem CID154636178
Molecular FormulaC22H21ClF4N4O2
Molecular Weight484.88 g/mol
Exact Mass484.13
IUPAC Name4-(2-chloro-6-fluorophenyl)-1-cyclopropyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
SMILESCC(C)(O)Cn1ncc(-c2c(C(N)=O)c(-c3c(F)cccc3Cl)cn2C2CC2)c1C(F)(F)F
InChIInChI=1S/C22H21ClF4N4O2/c1-21(2,33)10-31-19(22(25,26)27)12(8-29-31)18-17(20(28)32)13(9-30(18)11-6-7-11)16-14(23)4-3-5-15(16)24/h3-5,8-9,11,33H,6-7,10H2,1-2H3,(H2,28,32)
InChIKeyZBIDEOSXLMAMEN-UHFFFAOYSA-N
XLogP5.03
TPSA86.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.88
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-5-(4-chloro-2-methylpyrazol-3-yl)-1-methylpyrrole-3-carboxamide
CID 24997127
N-((1S)-2-amino-1-{[2-(trifluoromethyl)phenyl]methyl}ethyl)-2-chloro-1-methyl-5-(1-methyl-1H-pyrazol-5-yl)-1H-pyrrole-3-carboxamide
CID 24997128
N-[1-amino-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-2-chloro-5-(4-chloro-2-methylpyrazol-3-yl)-1-methylpyrrole-3-carboxamide
CID 74382827
4-(2-Chloro-6-fluorophenyl)-1-cyclopentyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
CID 154636047
1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone
CID 154636069
4-(2-Chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
CID 154636089
1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone
CID 154636116
4-(2-chloro-6-fluorophenyl)-1-cyclopentyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
CID 154636133
1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-cyclobutylethanone
CID 154636149
4-(2-chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
CID 154636198
1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone
CID 154636244
4-(2-chloro-6-fluorophenyl)-1-cyclopropyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
CID 154636258

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-1-cyclopropyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-1-cyclopropyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide (CID 154636178) is 4-(2-chloro-6-fluorophenyl)-1-cyclopropyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-1-cyclopropyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-1-cyclopropyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide is CC(C)(O)Cn1ncc(-c2c(C(N)=O)c(-c3c(F)cccc3Cl)cn2C2CC2)c1C(F)(F)F.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-1-cyclopropyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide?
The InChIKey is ZBIDEOSXLMAMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N4O2/c1-21(2,33)10-31-19(22(25,26)27)12(8-29-31)18-17(20(28)32)13(9-30(18)11-6-7-11)16-14(23)4-3-5-15(16)24/h3-5,8-9,11,33H,6-7,10H2,1-2H3,(H2,28,32).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-1-cyclopropyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide?
4-(2-chloro-6-fluorophenyl)-1-cyclopropyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide has a molecular weight of 484.88 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-1-cyclopropyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 154636178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).