(2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(ethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

C20H20ClF4N3O2 — CID 154636209

IUPAC(2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(ethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESCCOCc1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C[C@@H](C)O)c1C(F)(F)F
InChIInChI=1S/C20H20ClF4N3O2/c1-3-30-10-14-12(17-15(21)5-4-6-16(17)22)7-26-18(14)13-8-27-28(9-11(2)29)19(13)20(23,24)25/h4-8,11,26,29H,3,9-10H2,1-2H3/t11-/m1/s1
InChIKeyPXYMJLMUYWLOTH-LLVKDONJSA-N
MW445.84 g/mol
LogP5.27
Rot. Bonds7

About (2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(ethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

(2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(ethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (PubChem CID 154636209) has the molecular formula C20H20ClF4N3O2 and a molecular weight of 445.84 g/mol. Its IUPAC name is (2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(ethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(ethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
PubChem CID154636209
Molecular FormulaC20H20ClF4N3O2
Molecular Weight445.84 g/mol
Exact Mass445.12
IUPAC Name(2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(ethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESCCOCc1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C[C@@H](C)O)c1C(F)(F)F
InChIInChI=1S/C20H20ClF4N3O2/c1-3-30-10-14-12(17-15(21)5-4-6-16(17)22)7-26-18(14)13-8-27-28(9-11(2)29)19(13)20(23,24)25/h4-8,11,26,29H,3,9-10H2,1-2H3/t11-/m1/s1
InChIKeyPXYMJLMUYWLOTH-LLVKDONJSA-N
XLogP5.27
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.84
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[4-(2-chloro-6-fluorophenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 154636052
3-[4-[4-(2-chloro-6-fluorophenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636058
methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636060
4-[4-[4-(2-chloro-3-methoxyphenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 154636066
(2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636071
ethyl 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636072
2-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-1-cyclopropylhex-5-en-2-ol
CID 154636084
(2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636093
(2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636098
3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636105
2-chloro-3-[4-(cyclopropyloxymethyl)-5-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]phenol
CID 154636110
1-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one
CID 154636115

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(ethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(ethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (CID 154636209) is (2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(ethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(ethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(ethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is CCOCc1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C[C@@H](C)O)c1C(F)(F)F.
What is the InChIKey of (2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(ethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The InChIKey is PXYMJLMUYWLOTH-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20ClF4N3O2/c1-3-30-10-14-12(17-15(21)5-4-6-16(17)22)7-26-18(14)13-8-27-28(9-11(2)29)19(13)20(23,24)25/h4-8,11,26,29H,3,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(ethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
(2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(ethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol has a molecular weight of 445.84 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(ethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 154636209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).