3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5-[1-(1-dodecylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine

C33H43Cl2N7O — CID 118110185

IUPAC3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5-[1-(1-dodecylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
SMILESCCCCCCCCCCCCN1CCC(n2cc(-c3cnc(N)c(-c4nnc(-c5c(Cl)cccc5Cl)o4)c3)cn2)CC1
InChIInChI=1S/C33H43Cl2N7O/c1-2-3-4-5-6-7-8-9-10-11-17-41-18-15-26(16-19-41)42-23-25(22-38-42)24-20-27(31(36)37-21-24)32-39-40-33(43-32)30-28(34)13-12-14-29(30)35/h12-14,20-23,26H,2-11,15-19H2,1H3,(H2,36,37)
InChIKeyFJLRRTVVKQMQDA-UHFFFAOYSA-N
MW624.66 g/mol
LogP9.11
Rot. Bonds15

About 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5-[1-(1-dodecylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine

3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5-[1-(1-dodecylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 118110185) has the molecular formula C33H43Cl2N7O and a molecular weight of 624.66 g/mol. Its IUPAC name is 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5-[1-(1-dodecylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5-[1-(1-dodecylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
PubChem CID118110185
Molecular FormulaC33H43Cl2N7O
Molecular Weight624.66 g/mol
Exact Mass623.29
IUPAC Name3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5-[1-(1-dodecylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
SMILESCCCCCCCCCCCCN1CCC(n2cc(-c3cnc(N)c(-c4nnc(-c5c(Cl)cccc5Cl)o4)c3)cn2)CC1
InChIInChI=1S/C33H43Cl2N7O/c1-2-3-4-5-6-7-8-9-10-11-17-41-18-15-26(16-19-41)42-23-25(22-38-42)24-20-27(31(36)37-21-24)32-39-40-33(43-32)30-28(34)13-12-14-29(30)35/h12-14,20-23,26H,2-11,15-19H2,1H3,(H2,36,37)
InChIKeyFJLRRTVVKQMQDA-UHFFFAOYSA-N
XLogP9.11
TPSA98.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.66
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 118110200
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(1-pentylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
CID 72944398
3-[1-(3-chloro-2-fluorophenyl)tetrazol-5-yl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
CID 58180172
tert-butyl 4-[4-[6-amino-5-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 118110212
tert-butyl 4-[4-[6-amino-5-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 154628056
3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
CID 67388618
3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyridin-2-amine
CID 58179734
[4-[4-[6-amino-5-[5-(3-chlorophenyl)-1,3-oxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 118110273
tert-butyl 4-[4-[6-amino-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 118110197
3-chloro-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridin-2-amine
CID 166093962
2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carboxylic acid
CID 67388257
tert-butyl 4-[4-[6-amino-5-(8-chloroisoquinolin-3-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67520796

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5-[1-(1-dodecylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5-[1-(1-dodecylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine (CID 118110185) is 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5-[1-(1-dodecylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5-[1-(1-dodecylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5-[1-(1-dodecylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine is CCCCCCCCCCCCN1CCC(n2cc(-c3cnc(N)c(-c4nnc(-c5c(Cl)cccc5Cl)o4)c3)cn2)CC1.
What is the InChIKey of 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5-[1-(1-dodecylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?
The InChIKey is FJLRRTVVKQMQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43Cl2N7O/c1-2-3-4-5-6-7-8-9-10-11-17-41-18-15-26(16-19-41)42-23-25(22-38-42)24-20-27(31(36)37-21-24)32-39-40-33(43-32)30-28(34)13-12-14-29(30)35/h12-14,20-23,26H,2-11,15-19H2,1H3,(H2,36,37).
What are the key properties of 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5-[1-(1-dodecylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?
3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5-[1-(1-dodecylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 624.66 g/mol, XLogP of 9.11, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-5-[1-(1-dodecylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 118110185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).