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]-1-methylbenzimidazol-2-one

C30H34ClF3N6O4S — CID 10168654

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]-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C2CCN(CC(O)Cn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C30H34ClF3N6O4S/c1-36-26-8-7-21(31)15-27(26)40(29(36)42)22-9-12-37(13-10-22)16-23(41)17-39-25-11-14-38(45(2,43)44)18-24(25)28(35-39)19-3-5-20(6-4-19)30(32,33)34/h3-8,15,22-23,41H,9-14,16-18H2,1-2H3
InChIKeyQXIOGFFGXFJNOS-UHFFFAOYSA-N
MW667.15 g/mol
LogP3.89
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]-1-methylbenzimidazol-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]-1-methylbenzimidazol-2-one (PubChem CID 10168654) has the molecular formula C30H34ClF3N6O4S and a molecular weight of 667.15 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]-1-methylbenzimidazol-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]-1-methylbenzimidazol-2-one
PubChem CID10168654
Molecular FormulaC30H34ClF3N6O4S
Molecular Weight667.15 g/mol
Exact Mass666.20
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]-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C2CCN(CC(O)Cn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C30H34ClF3N6O4S/c1-36-26-8-7-21(31)15-27(26)40(29(36)42)22-9-12-37(13-10-22)16-23(41)17-39-25-11-14-38(45(2,43)44)18-24(25)28(35-39)19-3-5-20(6-4-19)30(32,33)34/h3-8,15,22-23,41H,9-14,16-18H2,1-2H3
InChIKeyQXIOGFFGXFJNOS-UHFFFAOYSA-N
XLogP3.89
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.15
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]-1-methylbenzimidazol-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]-1-methylbenzimidazol-2-one (CID 10168654) 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]-1-methylbenzimidazol-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]-1-methylbenzimidazol-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]-1-methylbenzimidazol-2-one is Cn1c(=O)n(C2CCN(CC(O)Cn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC2)c2cc(Cl)ccc21.
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]-1-methylbenzimidazol-2-one?
The InChIKey is QXIOGFFGXFJNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF3N6O4S/c1-36-26-8-7-21(31)15-27(26)40(29(36)42)22-9-12-37(13-10-22)16-23(41)17-39-25-11-14-38(45(2,43)44)18-24(25)28(35-39)19-3-5-20(6-4-19)30(32,33)34/h3-8,15,22-23,41H,9-14,16-18H2,1-2H3.
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]-1-methylbenzimidazol-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]-1-methylbenzimidazol-2-one has a molecular weight of 667.15 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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]-1-methylbenzimidazol-2-one is sourced from PubChem (CID 10168654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).