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

C42H26Cl4F2N12O4 — CID 139330300

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 139330300) has the molecular formula C42H26Cl4F2N12O4 and a molecular weight of 942.56 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 Name: 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: 139330300
• Molecular Formula: C42H26Cl4F2N12O4
• Molecular Weight: 942.56 g/mol
• Exact Mass: 940.09
• IUPAC Name: 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
• SMILES: O=C(NCc1cnc2[nH]cc(Cl)c2c1)c1nnc(Cc2cc(F)c3ncc(Cl)cc3c2)o1.O=C(NCc1cnc2[nH]cc(Cl)c2c1)c1nnc(Cc2cc(F)c3ncc(Cl)cc3c2)o1
• InChI: InChI=1S/2C21H13Cl2FN6O2/c2*22-13-5-12-1-10(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/h2*1-3,5-6,8-9H,4,7H2,(H,26,27)(H,28,31)
• InChIKey: FIRFFLSDPOOKAJ-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 219.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.56
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 139330300) 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.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 FIRFFLSDPOOKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H13Cl2FN6O2/c2*22-13-5-12-1-10(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/h2*1-3,5-6,8-9H,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 942.56 g/mol, XLogP of 8.92, 10 rotatable bonds, 4 hydrogen bond donors, and 12 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 139330300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).