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

C24H21ClF3N5O2 — CID 154636160

IUPAC3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCOc1cccc(-c2c[nH]c(-c3cnn(C4CC(C)(O)C4)c3C(F)(F)F)c2-c2ncccn2)c1Cl
InChIInChI=1S/C24H21ClF3N5O2/c1-23(34)9-13(10-23)33-21(24(26,27)28)16(12-32-33)20-18(22-29-7-4-8-30-22)15(11-31-20)14-5-3-6-17(35-2)19(14)25/h3-8,11-13,31,34H,9-10H2,1-2H3
InChIKeyHBCFEAGTRZODOO-UHFFFAOYSA-N
MW503.91 g/mol
LogP5.77
Rot. Bonds5

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

3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 154636160) has the molecular formula C24H21ClF3N5O2 and a molecular weight of 503.91 g/mol. Its IUPAC name is 3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
PubChem CID154636160
Molecular FormulaC24H21ClF3N5O2
Molecular Weight503.91 g/mol
Exact Mass503.13
IUPAC Name3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCOc1cccc(-c2c[nH]c(-c3cnn(C4CC(C)(O)C4)c3C(F)(F)F)c2-c2ncccn2)c1Cl
InChIInChI=1S/C24H21ClF3N5O2/c1-23(34)9-13(10-23)33-21(24(26,27)28)16(12-32-33)20-18(22-29-7-4-8-30-22)15(11-31-20)14-5-3-6-17(35-2)19(14)25/h3-8,11-13,31,34H,9-10H2,1-2H3
InChIKeyHBCFEAGTRZODOO-UHFFFAOYSA-N
XLogP5.77
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.91
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-(4-{3-[(1S)-1-(2-Chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}-3,5-dimethyl-1H-pyrazol-1-yl)propane-1,2-diol
CID 54673078
1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol
CID 54673079
1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-ethylpyrazol-1-yl]-2-methylpropan-2-ol
CID 54673080
(2S)-3-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]propane-1,2-diol
CID 54673081
1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol
CID 54673247
1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol
CID 54673248
1-(4-{3-[(1S)-1-(2-Chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropan-2-ol
CID 54673249
trans-4-(4-{3-[(1S)-1-(2-Chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}-3,5-dimethyl-1H-pyrazol-1-yl)cyclohexanol
CID 54673250
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
4-[4-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol
CID 54673420

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (CID 154636160) is 3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is COc1cccc(-c2c[nH]c(-c3cnn(C4CC(C)(O)C4)c3C(F)(F)F)c2-c2ncccn2)c1Cl.
What is the InChIKey of 3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?
The InChIKey is HBCFEAGTRZODOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2/c1-23(34)9-13(10-23)33-21(24(26,27)28)16(12-32-33)20-18(22-29-7-4-8-30-22)15(11-31-20)14-5-3-6-17(35-2)19(14)25/h3-8,11-13,31,34H,9-10H2,1-2H3.
What are the key properties of 3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?
3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 503.91 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 154636160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).