N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C28H18ClF5N4O2 — CID 176618778

IUPACN-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2cnn(C3CC3)c2)cc2c1[C@@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H18ClF5N4O2/c29-22-4-1-17(30)10-20(22)25-24-21(27(40)37-25)7-13(15-11-35-38(12-15)19-2-3-19)8-23(24)36-26(39)14-5-16(28(32,33)34)9-18(31)6-14/h1,4-12,19,25H,2-3H2,(H,36,39)(H,37,40)/t25-/m1/s1
InChIKeyHHCCUVOKGKPTKA-RUZDIDTESA-N
MW572.92 g/mol
LogP6.92
Rot. Bonds5

About N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176618778) has the molecular formula C28H18ClF5N4O2 and a molecular weight of 572.92 g/mol. Its IUPAC name is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176618778
Molecular FormulaC28H18ClF5N4O2
Molecular Weight572.92 g/mol
Exact Mass572.10
IUPAC NameN-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2cnn(C3CC3)c2)cc2c1[C@@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H18ClF5N4O2/c29-22-4-1-17(30)10-20(22)25-24-21(27(40)37-25)7-13(15-11-35-38(12-15)19-2-3-19)8-23(24)36-26(39)14-5-16(28(32,33)34)9-18(31)6-14/h1,4-12,19,25H,2-3H2,(H,36,39)(H,37,40)/t25-/m1/s1
InChIKeyHHCCUVOKGKPTKA-RUZDIDTESA-N
XLogP6.92
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.92
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide
CID 58138845
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CID 134304074
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304087
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3-[[4-[1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304160
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304190
FGFR1/DDR2 inhibitor 1
CID 138454761
6-(4-fluorophenyl)-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide
CID 155555991
N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-yl-6-[4-(trifluoromethyl)phenyl]indazole-4-carboxamide
CID 155560875
2-chloro-N-[4-(indazol-1-ylmethyl)cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317263
2-chloro-N-[4-(indazol-2-ylmethyl)cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317316
1-(2-((2S,4R)-2-((2'-Chloro-2,4',5'-trifluoro-[1,1'-biphenyl]-3-yl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indazole-3-carboxamide
CID 118323401

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176618778) is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2cnn(C3CC3)c2)cc2c1[C@@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is HHCCUVOKGKPTKA-RUZDIDTESA-N. The full InChI is InChI=1S/C28H18ClF5N4O2/c29-22-4-1-17(30)10-20(22)25-24-21(27(40)37-25)7-13(15-11-35-38(12-15)19-2-3-19)8-23(24)36-26(39)14-5-16(28(32,33)34)9-18(31)6-14/h1,4-12,19,25H,2-3H2,(H,36,39)(H,37,40)/t25-/m1/s1.
What are the key properties of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 572.92 g/mol, XLogP of 6.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(1-cyclopropylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176618778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).