5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

C21H13Cl2FN6O2 — CID 139330301

IUPAC5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1cnc2[nH]cc(Cl)c2c1)c1nnc(Cc2cc(F)c3ncc(Cl)cc3c2)o1
InChIInChI=1S/C21H13Cl2FN6O2/c22-13-5-12-1-10(3-16(24)18(12)25-8-13)4-17-29-30-21(32-17)20(31)28-7-11-2-14-15(23)9-27-19(14)26-6-11/h1-3,5-6,8-9H,4,7H2,(H,26,27)(H,28,31)
InChIKeyPRFSXKAEDAGCTB-UHFFFAOYSA-N
MW471.28 g/mol
LogP4.46
Rot. Bonds5

About 5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 139330301) has the molecular formula C21H13Cl2FN6O2 and a molecular weight of 471.28 g/mol. Its IUPAC name is 5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID139330301
Molecular FormulaC21H13Cl2FN6O2
Molecular Weight471.28 g/mol
Exact Mass470.05
IUPAC Name5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1cnc2[nH]cc(Cl)c2c1)c1nnc(Cc2cc(F)c3ncc(Cl)cc3c2)o1
InChIInChI=1S/C21H13Cl2FN6O2/c22-13-5-12-1-10(3-16(24)18(12)25-8-13)4-17-29-30-21(32-17)20(31)28-7-11-2-14-15(23)9-27-19(14)26-6-11/h1-3,5-6,8-9H,4,7H2,(H,26,27)(H,28,31)
InChIKeyPRFSXKAEDAGCTB-UHFFFAOYSA-N
XLogP4.46
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.28
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide (CID 139330301) is 5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide is O=C(NCc1cnc2[nH]cc(Cl)c2c1)c1nnc(Cc2cc(F)c3ncc(Cl)cc3c2)o1.
What is the InChIKey of 5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is PRFSXKAEDAGCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN6O2/c22-13-5-12-1-10(3-16(24)18(12)25-8-13)4-17-29-30-21(32-17)20(31)28-7-11-2-14-15(23)9-27-19(14)26-6-11/h1-3,5-6,8-9H,4,7H2,(H,26,27)(H,28,31).
What are the key properties of 5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 471.28 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 139330301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).