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

C21H14Cl2N6O2 — CID 134178553

IUPACN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1cnc2[nH]cc(Cl)c2c1)c1nnc(Cc2ccc3ncc(Cl)cc3c2)o1
InChIInChI=1S/C21H14Cl2N6O2/c22-14-6-13-3-11(1-2-17(13)24-9-14)5-18-28-29-21(31-18)20(30)27-8-12-4-15-16(23)10-26-19(15)25-7-12/h1-4,6-7,9-10H,5,8H2,(H,25,26)(H,27,30)
InChIKeyASIUEMSWDSFJCK-UHFFFAOYSA-N
MW453.29 g/mol
LogP4.32
Rot. Bonds5

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

N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 134178553) has the molecular formula C21H14Cl2N6O2 and a molecular weight of 453.29 g/mol. Its IUPAC name is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID134178553
Molecular FormulaC21H14Cl2N6O2
Molecular Weight453.29 g/mol
Exact Mass452.06
IUPAC NameN-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1cnc2[nH]cc(Cl)c2c1)c1nnc(Cc2ccc3ncc(Cl)cc3c2)o1
InChIInChI=1S/C21H14Cl2N6O2/c22-14-6-13-3-11(1-2-17(13)24-9-14)5-18-28-29-21(31-18)20(30)27-8-12-4-15-16(23)10-26-19(15)25-7-12/h1-4,6-7,9-10H,5,8H2,(H,25,26)(H,27,30)
InChIKeyASIUEMSWDSFJCK-UHFFFAOYSA-N
XLogP4.32
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide with MolForge

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Related Compounds

CID 134178028
CID 134178028
CID 134178261
CID 134178261
CID 134178316
CID 134178316
CID 134178025
CID 134178025
CID 134178225
CID 134178225
CID 134178326
CID 134178326
CID 134178534
CID 134178534
CID 134178763
CID 134178763
CID 138658623
CID 138658623
CID 139330301
CID 139330301
CID 139330375
CID 139330375
CID 139331713
CID 139331713

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide (CID 134178553) is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide is O=C(NCc1cnc2[nH]cc(Cl)c2c1)c1nnc(Cc2ccc3ncc(Cl)cc3c2)o1.
What is the InChIKey of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is ASIUEMSWDSFJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N6O2/c22-14-6-13-3-11(1-2-17(13)24-9-14)5-18-28-29-21(31-18)20(30)27-8-12-4-15-16(23)10-26-19(15)25-7-12/h1-4,6-7,9-10H,5,8H2,(H,25,26)(H,27,30).
What are the key properties of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide?
N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 453.29 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 134178553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).