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

C20H12ClF7N4OS — CID 154636097

IUPAC3-[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
SMILESOC(Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2nccs2)c1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H12ClF7N4OS/c21-11-2-1-3-12(22)14(11)9-6-30-16(15(9)18-29-4-5-34-18)10-7-31-32(17(10)20(26,27)28)8-13(33)19(23,24)25/h1-7,13,30,33H,8H2
InChIKeyYFEPREOSXMNVIJ-UHFFFAOYSA-N
MW524.85 g/mol
LogP6.40
Rot. Bonds5

About 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

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 (PubChem CID 154636097) has the molecular formula C20H12ClF7N4OS and a molecular weight of 524.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID154636097
Molecular FormulaC20H12ClF7N4OS
Molecular Weight524.85 g/mol
Exact Mass524.03
IUPAC Name3-[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
SMILESOC(Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2nccs2)c1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H12ClF7N4OS/c21-11-2-1-3-12(22)14(11)9-6-30-16(15(9)18-29-4-5-34-18)10-7-31-32(17(10)20(26,27)28)8-13(33)19(23,24)25/h1-7,13,30,33H,8H2
InChIKeyYFEPREOSXMNVIJ-UHFFFAOYSA-N
XLogP6.40
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.85
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
(2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636071
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
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
(3R,6S)-6-(aminomethyl)-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 155014527
(3R,6R)-6-(aminomethyl)-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 155014553
(3R,6R)-6-[(benzylamino)methyl]-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 155380298
(3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-[(prop-2-enylamino)methyl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
CID 155380319
(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-[(prop-2-enylamino)methyl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
CID 155380323

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OC(Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2nccs2)c1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is YFEPREOSXMNVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF7N4OS/c21-11-2-1-3-12(22)14(11)9-6-30-16(15(9)18-29-4-5-34-18)10-7-31-32(17(10)20(26,27)28)8-13(33)19(23,24)25/h1-7,13,30,33H,8H2.
What are the key properties of 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?
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 has a molecular weight of 524.85 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154636097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).