1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol

C21H17ClF4N4OS — CID 154636101

IUPAC1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2nccs2)c1C(F)(F)F
InChIInChI=1S/C21H17ClF4N4OS/c1-20(2,31)10-30-18(21(24,25)26)12(9-29-30)17-16(19-27-6-7-32-19)11(8-28-17)15-13(22)4-3-5-14(15)23/h3-9,28,31H,10H2,1-2H3
InChIKeyPMQIRIAJQWYTJN-UHFFFAOYSA-N
MW484.91 g/mol
LogP6.25
Rot. Bonds5

About 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 154636101) has the molecular formula C21H17ClF4N4OS and a molecular weight of 484.91 g/mol. Its IUPAC name is 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID154636101
Molecular FormulaC21H17ClF4N4OS
Molecular Weight484.91 g/mol
Exact Mass484.07
IUPAC Name1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2nccs2)c1C(F)(F)F
InChIInChI=1S/C21H17ClF4N4OS/c1-20(2,31)10-30-18(21(24,25)26)12(9-29-30)17-16(19-27-6-7-32-19)11(8-28-17)15-13(22)4-3-5-14(15)23/h3-9,28,31H,10H2,1-2H3
InChIKeyPMQIRIAJQWYTJN-UHFFFAOYSA-N
XLogP6.25
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.91
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-ethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
CID 138724898
(3R,6R)-6-(azidomethyl)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
CID 141681605
(3R,6S)-6-(azidomethyl)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
CID 141681613
(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-methyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
CID 141681614
(3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-methyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
CID 141681624
1-[[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclopropan-1-ol
CID 154636059
3-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol
CID 154636097
4-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 154636152
1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-2-ol
CID 154636164
(2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636173
(2S)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636206
N-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]methyl]acetamide
CID 155014519

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol (CID 154636101) is 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-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-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2nccs2)c1C(F)(F)F.
What is the InChIKey of 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is PMQIRIAJQWYTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4OS/c1-20(2,31)10-30-18(21(24,25)26)12(9-29-30)17-16(19-27-6-7-32-19)11(8-28-17)15-13(22)4-3-5-14(15)23/h3-9,28,31H,10H2,1-2H3.
What are the key properties of 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 484.91 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-chloro-6-fluorophenyl)-3-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 154636101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).