(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

C20H15ClF4N4OS — CID 154636206

IUPAC(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
SMILESC[C@H](O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2nccs2)c1C(F)(F)F
InChIInChI=1S/C20H15ClF4N4OS/c1-10(30)9-29-18(20(23,24)25)12(8-28-29)17-16(19-26-5-6-31-19)11(7-27-17)15-13(21)3-2-4-14(15)22/h2-8,10,27,30H,9H2,1H3/t10-/m0/s1
InChIKeyHBNBYTJFDFMQHY-JTQLQIEISA-N
MW470.88 g/mol
LogP5.86
Rot. Bonds5

About (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

(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 (PubChem CID 154636206) has the molecular formula C20H15ClF4N4OS and a molecular weight of 470.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154636206
Molecular FormulaC20H15ClF4N4OS
Molecular Weight470.88 g/mol
Exact Mass470.06
IUPAC Name(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
SMILESC[C@H](O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2nccs2)c1C(F)(F)F
InChIInChI=1S/C20H15ClF4N4OS/c1-10(30)9-29-18(20(23,24)25)12(8-28-29)17-16(19-26-5-6-31-19)11(7-27-17)15-13(21)3-2-4-14(15)22/h2-8,10,27,30H,9H2,1H3/t10-/m0/s1
InChIKeyHBNBYTJFDFMQHY-JTQLQIEISA-N
XLogP5.86
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.88
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-Chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methanol
CID 137125998
1-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]pyrrolidin-2-yl]propan-2-ol
CID 137126012
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
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
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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2-c2nccs2)c1C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is HBNBYTJFDFMQHY-JTQLQIEISA-N. The full InChI is InChI=1S/C20H15ClF4N4OS/c1-10(30)9-29-18(20(23,24)25)12(8-28-29)17-16(19-26-5-6-31-19)11(7-27-17)15-13(21)3-2-4-14(15)22/h2-8,10,27,30H,9H2,1H3/t10-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.88 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154636206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).