1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one

C22H17ClF3N5O2 — CID 154636113

IUPAC1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one
SMILESCOc1cccc(-c2c[nH]c(-c3cnn(CC(C)=O)c3C(F)(F)F)c2-c2ccncn2)c1Cl
InChIInChI=1S/C22H17ClF3N5O2/c1-12(32)10-31-21(22(24,25)26)15(9-30-31)20-18(16-6-7-27-11-29-16)14(8-28-20)13-4-3-5-17(33-2)19(13)23/h3-9,11,28H,10H2,1-2H3
InChIKeyMQIDNHLKNFPIGK-UHFFFAOYSA-N
MW475.86 g/mol
LogP5.27
Rot. Bonds6

About 1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one

1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one (PubChem CID 154636113) has the molecular formula C22H17ClF3N5O2 and a molecular weight of 475.86 g/mol. Its IUPAC name is 1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one
PubChem CID154636113
Molecular FormulaC22H17ClF3N5O2
Molecular Weight475.86 g/mol
Exact Mass475.10
IUPAC Name1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one
SMILESCOc1cccc(-c2c[nH]c(-c3cnn(CC(C)=O)c3C(F)(F)F)c2-c2ccncn2)c1Cl
InChIInChI=1S/C22H17ClF3N5O2/c1-12(32)10-31-21(22(24,25)26)15(9-30-31)20-18(16-6-7-27-11-29-16)14(8-28-20)13-4-3-5-17(33-2)19(13)23/h3-9,11,28H,10H2,1-2H3
InChIKeyMQIDNHLKNFPIGK-UHFFFAOYSA-N
XLogP5.27
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.86
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 54673251
3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 54673252
3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-(1,3-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 54673418
3-{(1S)-1-[2-Chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl}-5-[5-methyl-1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 54673594
4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-amine
CID 54673595
4-[4-(3-{(1S)-1-[2-Chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1H-pyrazol-1-yl]cyclohexanone
CID 54673761
3-[4-(3-{(1S)-1-[2-Chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1H-pyrazol-1-yl]cyclobutanone
CID 54673910
1-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol
CID 54674205
1-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol
CID 54674207
5-(5-Chloro-1,3-dimethyl-1H-pyrazol-4-yl)-3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine
CID 54674365
1-(4-{3-[(1S)-1-(2-Chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}-1-methyl-1H-pyrazol-3-yl)methanamine
CID 54674830
3-[(1S)-1-(2-Chloro-3-fluoro-6-methoxyphenyl)ethyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 54675131

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
The IUPAC name of 1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one (CID 154636113) is 1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
The canonical SMILES for 1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one is COc1cccc(-c2c[nH]c(-c3cnn(CC(C)=O)c3C(F)(F)F)c2-c2ccncn2)c1Cl.
What is the InChIKey of 1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
The InChIKey is MQIDNHLKNFPIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O2/c1-12(32)10-31-21(22(24,25)26)15(9-30-31)20-18(16-6-7-27-11-29-16)14(8-28-20)13-4-3-5-17(33-2)19(13)23/h3-9,11,28H,10H2,1-2H3.
What are the key properties of 1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one?
1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one has a molecular weight of 475.86 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one is sourced from PubChem (CID 154636113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).