N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

C21H18ClFN6O2 — CID 134178316

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1nnc(Cc2cc(F)c3ncc(Cl)cc3c2)o1
InChIInChI=1S/C21H18ClFN6O2/c1-10-3-17(24)27-11(2)15(10)9-26-20(30)21-29-28-18(31-21)6-12-4-13-7-14(22)8-25-19(13)16(23)5-12/h3-5,7-8H,6,9H2,1-2H3,(H2,24,27)(H,26,30)
InChIKeyFZYUVHFBIXMQNM-UHFFFAOYSA-N
MW440.87 g/mol
LogP3.53
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 134178316) has the molecular formula C21H18ClFN6O2 and a molecular weight of 440.87 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID134178316
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.87 g/mol
Exact Mass440.12
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1nnc(Cc2cc(F)c3ncc(Cl)cc3c2)o1
InChIInChI=1S/C21H18ClFN6O2/c1-10-3-17(24)27-11(2)15(10)9-26-20(30)21-29-28-18(31-21)6-12-4-13-7-14(22)8-25-19(13)16(23)5-12/h3-5,7-8H,6,9H2,1-2H3,(H2,24,27)(H,26,30)
InChIKeyFZYUVHFBIXMQNM-UHFFFAOYSA-N
XLogP3.53
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide (CID 134178316) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1nnc(Cc2cc(F)c3ncc(Cl)cc3c2)o1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is FZYUVHFBIXMQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O2/c1-10-3-17(24)27-11(2)15(10)9-26-20(30)21-29-28-18(31-21)6-12-4-13-7-14(22)8-25-19(13)16(23)5-12/h3-5,7-8H,6,9H2,1-2H3,(H2,24,27)(H,26,30).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 440.87 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 134178316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).