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

C19H18ClF2N5O3S — CID 72948717

IUPAC4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1-difluorobutan-2-ol
SMILESCS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCC(O)C(F)F)c2cnccc12
InChIInChI=1S/C19H18ClF2N5O3S/c1-31(29,30)19-12-4-6-23-9-15(12)27(25-19)10-17-24-13-8-11(20)2-3-14(13)26(17)7-5-16(28)18(21)22/h2-4,6,8-9,16,18,28H,5,7,10H2,1H3
InChIKeyFTZROQZPRJKIQV-UHFFFAOYSA-N
MW469.90 g/mol
LogP2.90
Rot. Bonds7

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

4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1-difluorobutan-2-ol (PubChem CID 72948717) has the molecular formula C19H18ClF2N5O3S and a molecular weight of 469.90 g/mol. Its IUPAC name is 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1-difluorobutan-2-ol.

Molecular Properties

Compound Name4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1-difluorobutan-2-ol
PubChem CID72948717
Molecular FormulaC19H18ClF2N5O3S
Molecular Weight469.90 g/mol
Exact Mass469.08
IUPAC Name4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1-difluorobutan-2-ol
SMILESCS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCC(O)C(F)F)c2cnccc12
InChIInChI=1S/C19H18ClF2N5O3S/c1-31(29,30)19-12-4-6-23-9-15(12)27(25-19)10-17-24-13-8-11(20)2-3-14(13)26(17)7-5-16(28)18(21)22/h2-4,6,8-9,16,18,28H,5,7,10H2,1H3
InChIKeyFTZROQZPRJKIQV-UHFFFAOYSA-N
XLogP2.90
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 52.90
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-difluorobutan-2-ol?
The IUPAC name of 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1-difluorobutan-2-ol (CID 72948717) is 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1-difluorobutan-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-difluorobutan-2-ol?
The canonical SMILES for 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1-difluorobutan-2-ol is CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCC(O)C(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-difluorobutan-2-ol?
The InChIKey is FTZROQZPRJKIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N5O3S/c1-31(29,30)19-12-4-6-23-9-15(12)27(25-19)10-17-24-13-8-11(20)2-3-14(13)26(17)7-5-16(28)18(21)22/h2-4,6,8-9,16,18,28H,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-difluorobutan-2-ol?
4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1-difluorobutan-2-ol has a molecular weight of 469.90 g/mol, XLogP of 2.90, 7 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-difluorobutan-2-ol is sourced from PubChem (CID 72948717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).