5-chloro-3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one

C29H32ClF3N6O4S — CID 22293823

IUPAC5-chloro-3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(=O)[nH]c4ccc(Cl)cc43)CC2)C1
InChIInChI=1S/C29H32ClF3N6O4S/c1-44(42,43)37-13-10-25-23(17-37)27(18-2-4-19(5-3-18)29(31,32)33)35-38(25)16-22(40)15-36-11-8-21(9-12-36)39-26-14-20(30)6-7-24(26)34-28(39)41/h2-7,14,21-22,40H,8-13,15-17H2,1H3,(H,34,41)
InChIKeyPWRDJKQRHWRDSX-UHFFFAOYSA-N
MW653.13 g/mol
LogP3.88
Rot. Bonds7

About 5-chloro-3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one

5-chloro-3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 22293823) has the molecular formula C29H32ClF3N6O4S and a molecular weight of 653.13 g/mol. Its IUPAC name is 5-chloro-3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID22293823
Molecular FormulaC29H32ClF3N6O4S
Molecular Weight653.13 g/mol
Exact Mass652.18
IUPAC Name5-chloro-3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(=O)[nH]c4ccc(Cl)cc43)CC2)C1
InChIInChI=1S/C29H32ClF3N6O4S/c1-44(42,43)37-13-10-25-23(17-37)27(18-2-4-19(5-3-18)29(31,32)33)35-38(25)16-22(40)15-36-11-8-21(9-12-36)39-26-14-20(30)6-7-24(26)34-28(39)41/h2-7,14,21-22,40H,8-13,15-17H2,1H3,(H,34,41)
InChIKeyPWRDJKQRHWRDSX-UHFFFAOYSA-N
XLogP3.88
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.13
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 5-chloro-3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 22293823) is 5-chloro-3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 5-chloro-3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 5-chloro-3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one is CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(n3c(=O)[nH]c4ccc(Cl)cc43)CC2)C1.
What is the InChIKey of 5-chloro-3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is PWRDJKQRHWRDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N6O4S/c1-44(42,43)37-13-10-25-23(17-37)27(18-2-4-19(5-3-18)29(31,32)33)35-38(25)16-22(40)15-36-11-8-21(9-12-36)39-26-14-20(30)6-7-24(26)34-28(39)41/h2-7,14,21-22,40H,8-13,15-17H2,1H3,(H,34,41).
What are the key properties of 5-chloro-3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?
5-chloro-3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 653.13 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[1-[2-hydroxy-3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 22293823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).