[1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

C29H22Cl2F3N5O — CID 170129081

IUPAC[1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1c1cc(-c2ccc(C(F)(F)F)nc2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C29H22Cl2F3N5O/c30-19-10-7-17(8-11-19)26-27(21-5-1-2-6-22(21)31)37-39-23(18-9-12-24(35-15-18)29(32,33)34)14-25(36-28(26)39)38-13-3-4-20(38)16-40/h1-2,5-12,14-15,20,40H,3-4,13,16H2
InChIKeySNUNGFYYPHDBCH-UHFFFAOYSA-N
MW584.43 g/mol
LogP7.41
Rot. Bonds5

About [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

[1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (PubChem CID 170129081) has the molecular formula C29H22Cl2F3N5O and a molecular weight of 584.43 g/mol. Its IUPAC name is [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
PubChem CID170129081
Molecular FormulaC29H22Cl2F3N5O
Molecular Weight584.43 g/mol
Exact Mass583.12
IUPAC Name[1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1c1cc(-c2ccc(C(F)(F)F)nc2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C29H22Cl2F3N5O/c30-19-10-7-17(8-11-19)26-27(21-5-1-2-6-22(21)31)37-39-23(18-9-12-24(35-15-18)29(32,33)34)14-25(36-28(26)39)38-13-3-4-20(38)16-40/h1-2,5-12,14-15,20,40H,3-4,13,16H2
InChIKeySNUNGFYYPHDBCH-UHFFFAOYSA-N
XLogP7.41
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.43
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-ol
CID 169148079
[1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[(1,1-dioxothian-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 170129091
(2S)-2-[[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]butan-1-ol
CID 169148128
[1-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 56932951
[1-[3-(4-chlorophenyl)-2-cyclopropyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 77156565
[1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 56932545
[1-[7-(3,4-difluorophenyl)-2-methyl-3-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 56932849
[1-[7-(4-fluorophenyl)-3-(4-methylphenyl)-2-propylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 77156537
[(2S)-1-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]pyrrolidin-2-yl]methanol
CID 71199867
1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide
CID 169148065
[(2S)-1-[3-(1,3-benzodioxol-5-yl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 66635749
[(2S)-1-[4-(3H-isoindol-1-yl)-2-pyridinyl]pyrrolidin-2-yl]methanol
CID 146761795

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (CID 170129081) is [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is OCC1CCCN1c1cc(-c2ccc(C(F)(F)F)nc2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The InChIKey is SNUNGFYYPHDBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2F3N5O/c30-19-10-7-17(8-11-19)26-27(21-5-1-2-6-22(21)31)37-39-23(18-9-12-24(35-15-18)29(32,33)34)14-25(36-28(26)39)38-13-3-4-20(38)16-40/h1-2,5-12,14-15,20,40H,3-4,13,16H2.
What are the key properties of [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
[1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol has a molecular weight of 584.43 g/mol, XLogP of 7.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 170129081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).