4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1,1-trifluorobutan-2-ol

C19H17ClF3N5O3S — CID 72710836

IUPAC4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1,1-trifluorobutan-2-ol
SMILESCS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCC(O)C(F)(F)F)c2cnccc12
InChIInChI=1S/C19H17ClF3N5O3S/c1-32(30,31)18-12-4-6-24-9-15(12)28(26-18)10-17-25-13-8-11(20)2-3-14(13)27(17)7-5-16(29)19(21,22)23/h2-4,6,8-9,16,29H,5,7,10H2,1H3
InChIKeyIBCACDUJLGHIGJ-UHFFFAOYSA-N
MW487.89 g/mol
LogP3.20
Rot. Bonds6

About 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1,1-trifluorobutan-2-ol

4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1,1-trifluorobutan-2-ol (PubChem CID 72710836) has the molecular formula C19H17ClF3N5O3S and a molecular weight of 487.89 g/mol. Its IUPAC name is 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1,1-trifluorobutan-2-ol
PubChem CID72710836
Molecular FormulaC19H17ClF3N5O3S
Molecular Weight487.89 g/mol
Exact Mass487.07
IUPAC Name4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1,1-trifluorobutan-2-ol
SMILESCS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCC(O)C(F)(F)F)c2cnccc12
InChIInChI=1S/C19H17ClF3N5O3S/c1-32(30,31)18-12-4-6-24-9-15(12)28(26-18)10-17-25-13-8-11(20)2-3-14(13)27(17)7-5-16(29)19(21,22)23/h2-4,6,8-9,16,29H,5,7,10H2,1H3
InChIKeyIBCACDUJLGHIGJ-UHFFFAOYSA-N
XLogP3.20
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.89
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1,1-trifluorobutan-2-ol (CID 72710836) is 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1,1-trifluorobutan-2-ol is CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCC(O)C(F)(F)F)c2cnccc12.
What is the InChIKey of 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1,1-trifluorobutan-2-ol?
The InChIKey is IBCACDUJLGHIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O3S/c1-32(30,31)18-12-4-6-24-9-15(12)28(26-18)10-17-25-13-8-11(20)2-3-14(13)27(17)7-5-16(29)19(21,22)23/h2-4,6,8-9,16,29H,5,7,10H2,1H3.
What are the key properties of 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1,1-trifluorobutan-2-ol?
4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1,1-trifluorobutan-2-ol has a molecular weight of 487.89 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 72710836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).