[5-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-[5-(1-methylsulfonylpyrrolidin-3-yl)-1H-imidazol-2-yl]-3-pyridinyl] 2,2,2-trifluoroacetate

C25H22ClF3N6O4S — CID 145349663

IUPAC[5-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-[5-(1-methylsulfonylpyrrolidin-3-yl)-1H-imidazol-2-yl]-3-pyridinyl] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)N1CCC(c2cnc(-c3ncc(-c4cnn(Cc5ccc(Cl)cc5)c4)cc3OC(=O)C(F)(F)F)[nH]2)C1
InChIInChI=1S/C25H22ClF3N6O4S/c1-40(37,38)35-7-6-16(14-35)20-11-31-23(33-20)22-21(39-24(36)25(27,28)29)8-17(9-30-22)18-10-32-34(13-18)12-15-2-4-19(26)5-3-15/h2-5,8-11,13,16H,6-7,12,14H2,1H3,(H,31,33)
InChIKeyOQGYJXDOAAQAHL-UHFFFAOYSA-N
MW595.00 g/mol
LogP4.25
Rot. Bonds7

About [5-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-[5-(1-methylsulfonylpyrrolidin-3-yl)-1H-imidazol-2-yl]-3-pyridinyl] 2,2,2-trifluoroacetate

[5-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-[5-(1-methylsulfonylpyrrolidin-3-yl)-1H-imidazol-2-yl]-3-pyridinyl] 2,2,2-trifluoroacetate (PubChem CID 145349663) has the molecular formula C25H22ClF3N6O4S and a molecular weight of 595.00 g/mol. Its IUPAC name is [5-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-[5-(1-methylsulfonylpyrrolidin-3-yl)-1H-imidazol-2-yl]-3-pyridinyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-[5-(1-methylsulfonylpyrrolidin-3-yl)-1H-imidazol-2-yl]-3-pyridinyl] 2,2,2-trifluoroacetate
PubChem CID145349663
Molecular FormulaC25H22ClF3N6O4S
Molecular Weight595.00 g/mol
Exact Mass594.11
IUPAC Name[5-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-[5-(1-methylsulfonylpyrrolidin-3-yl)-1H-imidazol-2-yl]-3-pyridinyl] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)N1CCC(c2cnc(-c3ncc(-c4cnn(Cc5ccc(Cl)cc5)c4)cc3OC(=O)C(F)(F)F)[nH]2)C1
InChIInChI=1S/C25H22ClF3N6O4S/c1-40(37,38)35-7-6-16(14-35)20-11-31-23(33-20)22-21(39-24(36)25(27,28)29)8-17(9-30-22)18-10-32-34(13-18)12-15-2-4-19(26)5-3-15/h2-5,8-11,13,16H,6-7,12,14H2,1H3,(H,31,33)
InChIKeyOQGYJXDOAAQAHL-UHFFFAOYSA-N
XLogP4.25
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.00
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-[5-(1-methylsulfonylpyrrolidin-3-yl)-1H-imidazol-2-yl]-3-pyridinyl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-[5-(1-methylsulfonylpyrrolidin-3-yl)-1H-imidazol-2-yl]-3-pyridinyl] 2,2,2-trifluoroacetate (CID 145349663) is [5-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-[5-(1-methylsulfonylpyrrolidin-3-yl)-1H-imidazol-2-yl]-3-pyridinyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-[5-(1-methylsulfonylpyrrolidin-3-yl)-1H-imidazol-2-yl]-3-pyridinyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-[5-(1-methylsulfonylpyrrolidin-3-yl)-1H-imidazol-2-yl]-3-pyridinyl] 2,2,2-trifluoroacetate is CS(=O)(=O)N1CCC(c2cnc(-c3ncc(-c4cnn(Cc5ccc(Cl)cc5)c4)cc3OC(=O)C(F)(F)F)[nH]2)C1.
What is the InChIKey of [5-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-[5-(1-methylsulfonylpyrrolidin-3-yl)-1H-imidazol-2-yl]-3-pyridinyl] 2,2,2-trifluoroacetate?
The InChIKey is OQGYJXDOAAQAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N6O4S/c1-40(37,38)35-7-6-16(14-35)20-11-31-23(33-20)22-21(39-24(36)25(27,28)29)8-17(9-30-22)18-10-32-34(13-18)12-15-2-4-19(26)5-3-15/h2-5,8-11,13,16H,6-7,12,14H2,1H3,(H,31,33).
What are the key properties of [5-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-[5-(1-methylsulfonylpyrrolidin-3-yl)-1H-imidazol-2-yl]-3-pyridinyl] 2,2,2-trifluoroacetate?
[5-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-[5-(1-methylsulfonylpyrrolidin-3-yl)-1H-imidazol-2-yl]-3-pyridinyl] 2,2,2-trifluoroacetate has a molecular weight of 595.00 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-[5-(1-methylsulfonylpyrrolidin-3-yl)-1H-imidazol-2-yl]-3-pyridinyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 145349663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).