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

C30H34ClF3N6O3S — CID 10168449

IUPAC5-chloro-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-one
SMILESCn1c(=O)n(C2CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C30H34ClF3N6O3S/c1-36-26-9-8-22(31)18-27(26)40(29(36)41)23-10-15-37(16-11-23)13-3-14-39-25-12-17-38(44(2,42)43)19-24(25)28(35-39)20-4-6-21(7-5-20)30(32,33)34/h4-9,18,23H,3,10-17,19H2,1-2H3
InChIKeyNVAHQQYCEWEDKM-UHFFFAOYSA-N
MW651.16 g/mol
LogP4.92
Rot. Bonds7

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

5-chloro-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-one (PubChem CID 10168449) has the molecular formula C30H34ClF3N6O3S and a molecular weight of 651.16 g/mol. Its IUPAC name is 5-chloro-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name5-chloro-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-one
PubChem CID10168449
Molecular FormulaC30H34ClF3N6O3S
Molecular Weight651.16 g/mol
Exact Mass650.21
IUPAC Name5-chloro-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-one
SMILESCn1c(=O)n(C2CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C30H34ClF3N6O3S/c1-36-26-9-8-22(31)18-27(26)40(29(36)41)23-10-15-37(16-11-23)13-3-14-39-25-12-17-38(44(2,42)43)19-24(25)28(35-39)20-4-6-21(7-5-20)30(32,33)34/h4-9,18,23H,3,10-17,19H2,1-2H3
InChIKeyNVAHQQYCEWEDKM-UHFFFAOYSA-N
XLogP4.92
TPSA85.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.16
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-one?
The IUPAC name of 5-chloro-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-one (CID 10168449) is 5-chloro-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-one.
What is the SMILES notation for 5-chloro-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-one?
The canonical SMILES for 5-chloro-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-one is Cn1c(=O)n(C2CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC2)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-one?
The InChIKey is NVAHQQYCEWEDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF3N6O3S/c1-36-26-9-8-22(31)18-27(26)40(29(36)41)23-10-15-37(16-11-23)13-3-14-39-25-12-17-38(44(2,42)43)19-24(25)28(35-39)20-4-6-21(7-5-20)30(32,33)34/h4-9,18,23H,3,10-17,19H2,1-2H3.
What are the key properties of 5-chloro-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-one?
5-chloro-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-one has a molecular weight of 651.16 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-3-[1-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 10168449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).