methyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]azepane-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

C22H23F5N4O3 — CID 166919520

IUPACmethyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]azepane-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(C(=O)N3CCCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)n[nH]c2C1
InChIInChI=1S/C22H23F5N4O3/c1-34-21(33)31-8-5-14-17(11-31)28-29-19(14)20(32)30-6-2-3-12(4-7-30)15-9-13(23)10-16(24)18(15)22(25,26)27/h9-10,12H,2-8,11H2,1H3,(H,28,29)
InChIKeyWDTCPGANSJPLMA-UHFFFAOYSA-N
MW486.44 g/mol
LogP4.24
Rot. Bonds2

About methyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]azepane-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

methyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]azepane-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 166919520) has the molecular formula C22H23F5N4O3 and a molecular weight of 486.44 g/mol. Its IUPAC name is methyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]azepane-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]azepane-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID166919520
Molecular FormulaC22H23F5N4O3
Molecular Weight486.44 g/mol
Exact Mass486.17
IUPAC Namemethyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]azepane-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCOC(=O)N1CCc2c(C(=O)N3CCCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)n[nH]c2C1
InChIInChI=1S/C22H23F5N4O3/c1-34-21(33)31-8-5-14-17(11-31)28-29-19(14)20(32)30-6-2-3-12(4-7-30)15-9-13(23)10-16(24)18(15)22(25,26)27/h9-10,12H,2-8,11H2,1H3,(H,28,29)
InChIKeyWDTCPGANSJPLMA-UHFFFAOYSA-N
XLogP4.24
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]azepane-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of methyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]azepane-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (CID 166919520) is methyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]azepane-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]azepane-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]azepane-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(C(=O)N3CCCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)n[nH]c2C1.
What is the InChIKey of methyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]azepane-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is WDTCPGANSJPLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N4O3/c1-34-21(33)31-8-5-14-17(11-31)28-29-19(14)20(32)30-6-2-3-12(4-7-30)15-9-13(23)10-16(24)18(15)22(25,26)27/h9-10,12H,2-8,11H2,1H3,(H,28,29).
What are the key properties of methyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]azepane-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
methyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]azepane-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 486.44 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]azepane-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 166919520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).