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

C23H21ClF3N5O2 — CID 154636078

IUPAC1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cccc(-c2c[nH]c(-c3cnn(CC(C)(C)O)c3C(F)(F)F)c2-c2ccncn2)c1Cl
InChIInChI=1S/C23H21ClF3N5O2/c1-22(2,33)11-32-21(23(25,26)27)15(10-31-32)20-18(16-7-8-28-12-30-16)14(9-29-20)13-5-4-6-17(34-3)19(13)24/h4-10,12,29,33H,11H2,1-3H3
InChIKeyAMYHRVLIHVZQEO-UHFFFAOYSA-N
MW491.90 g/mol
LogP5.45
Rot. Bonds6

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

1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 154636078) has the molecular formula C23H21ClF3N5O2 and a molecular weight of 491.90 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]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID154636078
Molecular FormulaC23H21ClF3N5O2
Molecular Weight491.90 g/mol
Exact Mass491.13
IUPAC Name1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cccc(-c2c[nH]c(-c3cnn(CC(C)(C)O)c3C(F)(F)F)c2-c2ccncn2)c1Cl
InChIInChI=1S/C23H21ClF3N5O2/c1-22(2,33)11-32-21(23(25,26)27)15(10-31-32)20-18(16-7-8-28-12-30-16)14(9-29-20)13-5-4-6-17(34-3)19(13)24/h4-10,12,29,33H,11H2,1-3H3
InChIKeyAMYHRVLIHVZQEO-UHFFFAOYSA-N
XLogP5.45
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.90
LogP ≤ 55.45
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
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

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]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol (CID 154636078) is 1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol.
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]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol is COc1cccc(-c2c[nH]c(-c3cnn(CC(C)(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]-2-methylpropan-2-ol?
The InChIKey is AMYHRVLIHVZQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O2/c1-22(2,33)11-32-21(23(25,26)27)15(10-31-32)20-18(16-7-8-28-12-30-16)14(9-29-20)13-5-4-6-17(34-3)19(13)24/h4-10,12,29,33H,11H2,1-3H3.
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]-2-methylpropan-2-ol?
1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 491.90 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 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]-2-methylpropan-2-ol is sourced from PubChem (CID 154636078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).