5-chloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C22H25ClN6O3 — CID 175458062

About 5-chloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

5-chloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 175458062) has the molecular formula C22H25ClN6O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is 5-chloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 175458062
• Molecular Formula: C22H25ClN6O3
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.17
• IUPAC Name: 5-chloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: N#CC(C[C@@H]1CCCNC1=O)NC(=O)C(CC1CC1)NC(=O)c1cc2cc(Cl)ncc2[nH]1
• InChI: InChI=1S/C22H25ClN6O3/c23-19-9-14-8-17(28-18(14)11-26-19)22(32)29-16(6-12-3-4-12)21(31)27-15(10-24)7-13-2-1-5-25-20(13)30/h8-9,11-13,15-16,28H,1-7H2,(H,25,30)(H,27,31)(H,29,32)/t13-,15?,16?/m0/s1
• InChIKey: GVQPLVHTZDMRNH-JEYLPNPQSA-N
• XLogP: 2.04
• TPSA: 139.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of 5-chloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 175458062) is 5-chloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for 5-chloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is N#CC(C[C@@H]1CCCNC1=O)NC(=O)C(CC1CC1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.

What is the InChIKey of 5-chloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The InChIKey is GVQPLVHTZDMRNH-JEYLPNPQSA-N. The full InChI is InChI=1S/C22H25ClN6O3/c23-19-9-14-8-17(28-18(14)11-26-19)22(32)29-16(6-12-3-4-12)21(31)27-15(10-24)7-13-2-1-5-25-20(13)30/h8-9,11-13,15-16,28H,1-7H2,(H,25,30)(H,27,31)(H,29,32)/t13-,15?,16?/m0/s1.

What are the key properties of 5-chloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

5-chloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 456.93 g/mol, XLogP of 2.04, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 175458062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).