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

C21H15ClF4N4OS — CID 154636059

IUPAC1-[[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
SMILESOC1(Cn2ncc(-c3[nH]cc(-c4c(F)cccc4Cl)c3-c3nccs3)c2C(F)(F)F)CC1
InChIInChI=1S/C21H15ClF4N4OS/c22-13-2-1-3-14(23)15(13)11-8-28-17(16(11)19-27-6-7-32-19)12-9-29-30(10-20(31)4-5-20)18(12)21(24,25)26/h1-3,6-9,28,31H,4-5,10H2
InChIKeyYTHDHVIASRKFMA-UHFFFAOYSA-N
MW482.89 g/mol
LogP6.00
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]methyl]cyclopropan-1-ol

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 (PubChem CID 154636059) has the molecular formula C21H15ClF4N4OS and a molecular weight of 482.89 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]methyl]cyclopropan-1-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]methyl]cyclopropan-1-ol
PubChem CID154636059
Molecular FormulaC21H15ClF4N4OS
Molecular Weight482.89 g/mol
Exact Mass482.06
IUPAC Name1-[[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
SMILESOC1(Cn2ncc(-c3[nH]cc(-c4c(F)cccc4Cl)c3-c3nccs3)c2C(F)(F)F)CC1
InChIInChI=1S/C21H15ClF4N4OS/c22-13-2-1-3-14(23)15(13)11-8-28-17(16(11)19-27-6-7-32-19)12-9-29-30(10-20(31)4-5-20)18(12)21(24,25)26/h1-3,6-9,28,31H,4-5,10H2
InChIKeyYTHDHVIASRKFMA-UHFFFAOYSA-N
XLogP6.00
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.89
LogP ≤ 56.00
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
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
(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

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]methyl]cyclopropan-1-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]methyl]cyclopropan-1-ol (CID 154636059) is 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.
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]methyl]cyclopropan-1-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]methyl]cyclopropan-1-ol is OC1(Cn2ncc(-c3[nH]cc(-c4c(F)cccc4Cl)c3-c3nccs3)c2C(F)(F)F)CC1.
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]methyl]cyclopropan-1-ol?
The InChIKey is YTHDHVIASRKFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N4OS/c22-13-2-1-3-14(23)15(13)11-8-28-17(16(11)19-27-6-7-32-19)12-9-29-30(10-20(31)4-5-20)18(12)21(24,25)26/h1-3,6-9,28,31H,4-5,10H2.
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]methyl]cyclopropan-1-ol?
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 has a molecular weight of 482.89 g/mol, XLogP of 6.00, 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]methyl]cyclopropan-1-ol is sourced from PubChem (CID 154636059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).