tert-butyl 1-[3-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C34H41F3N6O3 — CID 69159817

IUPACtert-butyl 1-[3-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCn1c(=O)n(C2CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(C(=O)OC(C)(C)C)C4)CC2)c2ccccc21
InChIInChI=1S/C34H41F3N6O3/c1-33(2,3)46-32(45)41-21-16-27-26(22-41)30(23-10-12-24(13-11-23)34(35,36)37)38-42(27)18-7-17-40-19-14-25(15-20-40)43-29-9-6-5-8-28(29)39(4)31(43)44/h5-6,8-13,25H,7,14-22H2,1-4H3
InChIKeyRTZMPSHIBRGWKE-UHFFFAOYSA-N
MW638.74 g/mol
LogP6.24
Rot. Bonds6

About tert-butyl 1-[3-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 1-[3-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 69159817) has the molecular formula C34H41F3N6O3 and a molecular weight of 638.74 g/mol. Its IUPAC name is tert-butyl 1-[3-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID69159817
Molecular FormulaC34H41F3N6O3
Molecular Weight638.74 g/mol
Exact Mass638.32
IUPAC Nametert-butyl 1-[3-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCn1c(=O)n(C2CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(C(=O)OC(C)(C)C)C4)CC2)c2ccccc21
InChIInChI=1S/C34H41F3N6O3/c1-33(2,3)46-32(45)41-21-16-27-26(22-41)30(23-10-12-24(13-11-23)34(35,36)37)38-42(27)18-7-17-40-19-14-25(15-20-40)43-29-9-6-5-8-28(29)39(4)31(43)44/h5-6,8-13,25H,7,14-22H2,1-4H3
InChIKeyRTZMPSHIBRGWKE-UHFFFAOYSA-N
XLogP6.24
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 1-[3-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-[3-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 69159817) is tert-butyl 1-[3-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-[3-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cn1c(=O)n(C2CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(C(=O)OC(C)(C)C)C4)CC2)c2ccccc21.
What is the InChIKey of tert-butyl 1-[3-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is RTZMPSHIBRGWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N6O3/c1-33(2,3)46-32(45)41-21-16-27-26(22-41)30(23-10-12-24(13-11-23)34(35,36)37)38-42(27)18-7-17-40-19-14-25(15-20-40)43-29-9-6-5-8-28(29)39(4)31(43)44/h5-6,8-13,25H,7,14-22H2,1-4H3.
What are the key properties of tert-butyl 1-[3-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 1-[3-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 638.74 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-[4-(3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 69159817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).