3-chloro-4-[cyanomethyl-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]amino]-N-(2-oxo-2-piperidin-1-ylethyl)benzamide

C29H29ClN10O3 — CID 118281923

About 3-chloro-4-[cyanomethyl-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]amino]-N-(2-oxo-2-piperidin-1-ylethyl)benzamide

3-chloro-4-[cyanomethyl-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]amino]-N-(2-oxo-2-piperidin-1-ylethyl)benzamide (PubChem CID 118281923) has the molecular formula C29H29ClN10O3 and a molecular weight of 601.07 g/mol. Its IUPAC name is 3-chloro-4-[cyanomethyl-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]amino]-N-(2-oxo-2-piperidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[cyanomethyl-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]amino]-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
• PubChem CID: 118281923
• Molecular Formula: C29H29ClN10O3
• Molecular Weight: 601.07 g/mol
• Exact Mass: 600.21
• IUPAC Name: 3-chloro-4-[cyanomethyl-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]amino]-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
• SMILES: Cn1cc(-c2cnc3[nH]cc(C4NN=C(N(CC#N)c5ccc(C(=O)NCC(=O)N6CCCCC6)cc5Cl)O4)c3c2)cn1
• InChI: InChI=1S/C29H29ClN10O3/c1-38-17-20(14-35-38)19-11-21-22(15-33-26(21)32-13-19)28-36-37-29(43-28)40(10-7-31)24-6-5-18(12-23(24)30)27(42)34-16-25(41)39-8-3-2-4-9-39/h5-6,11-15,17,28,36H,2-4,8-10,16H2,1H3,(H,32,33)(H,34,42)
• InChIKey: JWLDXPDSIXGTCC-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 156.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.07
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[cyanomethyl-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]amino]-N-(2-oxo-2-piperidin-1-ylethyl)benzamide?

The IUPAC name of 3-chloro-4-[cyanomethyl-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]amino]-N-(2-oxo-2-piperidin-1-ylethyl)benzamide (CID 118281923) is 3-chloro-4-[cyanomethyl-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]amino]-N-(2-oxo-2-piperidin-1-ylethyl)benzamide.

What is the SMILES notation for 3-chloro-4-[cyanomethyl-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]amino]-N-(2-oxo-2-piperidin-1-ylethyl)benzamide?

The canonical SMILES for 3-chloro-4-[cyanomethyl-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]amino]-N-(2-oxo-2-piperidin-1-ylethyl)benzamide is Cn1cc(-c2cnc3[nH]cc(C4NN=C(N(CC#N)c5ccc(C(=O)NCC(=O)N6CCCCC6)cc5Cl)O4)c3c2)cn1.

What is the InChIKey of 3-chloro-4-[cyanomethyl-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]amino]-N-(2-oxo-2-piperidin-1-ylethyl)benzamide?

The InChIKey is JWLDXPDSIXGTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN10O3/c1-38-17-20(14-35-38)19-11-21-22(15-33-26(21)32-13-19)28-36-37-29(43-28)40(10-7-31)24-6-5-18(12-23(24)30)27(42)34-16-25(41)39-8-3-2-4-9-39/h5-6,11-15,17,28,36H,2-4,8-10,16H2,1H3,(H,32,33)(H,34,42).

What are the key properties of 3-chloro-4-[cyanomethyl-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]amino]-N-(2-oxo-2-piperidin-1-ylethyl)benzamide?

3-chloro-4-[cyanomethyl-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]amino]-N-(2-oxo-2-piperidin-1-ylethyl)benzamide has a molecular weight of 601.07 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[cyanomethyl-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]amino]-N-(2-oxo-2-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 118281923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).