2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-N-methyl-1H-1,4-diazonine-8-carboxamide

C24H28F3N7O2 — CID 166880502

IUPAC2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-N-methyl-1H-1,4-diazonine-8-carboxamide
SMILESCNC(=O)c1cccncc(-c2nn(CC(F)(F)F)c3cc(C(O)N4CCCCCC4)ncc23)[nH]c1
InChIInChI=1S/C24H28F3N7O2/c1-28-22(35)16-7-6-8-29-14-19(30-12-16)21-17-13-31-18(23(36)33-9-4-2-3-5-10-33)11-20(17)34(32-21)15-24(25,26)27/h6-8,11-14,23,30,36H,2-5,9-10,15H2,1H3,(H,28,35)/b7-6-,16-12+,19-14-,29-8-
InChIKeyDUJCBHCIWXIJNE-SEQGGCLISA-N
MW503.53 g/mol
LogP3.73
Rot. Bonds5

About 2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-N-methyl-1H-1,4-diazonine-8-carboxamide

2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-N-methyl-1H-1,4-diazonine-8-carboxamide (PubChem CID 166880502) has the molecular formula C24H28F3N7O2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-N-methyl-1H-1,4-diazonine-8-carboxamide.

Molecular Properties

Compound Name2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-N-methyl-1H-1,4-diazonine-8-carboxamide
PubChem CID166880502
Molecular FormulaC24H28F3N7O2
Molecular Weight503.53 g/mol
Exact Mass503.23
IUPAC Name2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-N-methyl-1H-1,4-diazonine-8-carboxamide
SMILESCNC(=O)c1cccncc(-c2nn(CC(F)(F)F)c3cc(C(O)N4CCCCCC4)ncc23)[nH]c1
InChIInChI=1S/C24H28F3N7O2/c1-28-22(35)16-7-6-8-29-14-19(30-12-16)21-17-13-31-18(23(36)33-9-4-2-3-5-10-33)11-20(17)34(32-21)15-24(25,26)27/h6-8,11-14,23,30,36H,2-5,9-10,15H2,1H3,(H,28,35)/b7-6-,16-12+,19-14-,29-8-
InChIKeyDUJCBHCIWXIJNE-SEQGGCLISA-N
XLogP3.73
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-N-methyl-1H-1,4-diazonine-8-carboxamide with MolForge

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Related Compounds

1-[2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-1H-1,4-diazonin-8-yl]propan-1-one
CID 163820143
[3-(8-fluoro-1H-1,4-diazonin-2-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 162493826
N-methylpyridine-3-carboxamide chloride
CID 20976730
N-[(2S)-2-pyrrolidin-1-ylpropyl]pyridine-3-carboxamide
CID 93157610
N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]pyridine-3-carboxamide
CID 84506470
3-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carbaldehyde
CID 156901809
N-(2,2,2-trichloro-1-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 5001889
[3-[(2-iodophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 163921764
[3-[(2-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 163860630
4-[(2-piperidin-1-yl-2-pyridin-3-ylethyl)carbamoyl]-1H-imidazole-5-carboxylic acid
CID 74234117
1-piperidin-1-yl-1-pyridin-3-ylpropan-2-one
CID 116860071
N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
CID 74250862

Frequently Asked Questions

What is the IUPAC name of 2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-N-methyl-1H-1,4-diazonine-8-carboxamide?
The IUPAC name of 2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-N-methyl-1H-1,4-diazonine-8-carboxamide (CID 166880502) is 2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-N-methyl-1H-1,4-diazonine-8-carboxamide.
What is the SMILES notation for 2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-N-methyl-1H-1,4-diazonine-8-carboxamide?
The canonical SMILES for 2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-N-methyl-1H-1,4-diazonine-8-carboxamide is CNC(=O)c1cccncc(-c2nn(CC(F)(F)F)c3cc(C(O)N4CCCCCC4)ncc23)[nH]c1.
What is the InChIKey of 2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-N-methyl-1H-1,4-diazonine-8-carboxamide?
The InChIKey is DUJCBHCIWXIJNE-SEQGGCLISA-N. The full InChI is InChI=1S/C24H28F3N7O2/c1-28-22(35)16-7-6-8-29-14-19(30-12-16)21-17-13-31-18(23(36)33-9-4-2-3-5-10-33)11-20(17)34(32-21)15-24(25,26)27/h6-8,11-14,23,30,36H,2-5,9-10,15H2,1H3,(H,28,35)/b7-6-,16-12+,19-14-,29-8-.
What are the key properties of 2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-N-methyl-1H-1,4-diazonine-8-carboxamide?
2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-N-methyl-1H-1,4-diazonine-8-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[azepan-1-yl(hydroxy)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-3-yl]-N-methyl-1H-1,4-diazonine-8-carboxamide is sourced from PubChem (CID 166880502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).