6-chloro-N-[(2S)-1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C22H25ClFN5O2 — CID 142971272

About 6-chloro-N-[(2S)-1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

6-chloro-N-[(2S)-1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 142971272) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is 6-chloro-N-[(2S)-1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(2S)-1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 142971272
• Molecular Formula: C22H25ClFN5O2
• Molecular Weight: 445.93 g/mol
• Exact Mass: 445.17
• IUPAC Name: 6-chloro-N-[(2S)-1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: CCN(C)CCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2ccc(Cl)nc2[nH]1
• InChI: InChI=1S/C22H25ClFN5O2/c1-3-29(2)11-10-25-21(30)17(12-14-4-7-16(24)8-5-14)27-22(31)18-13-15-6-9-19(23)28-20(15)26-18/h4-9,13,17H,3,10-12H2,1-2H3,(H,25,30)(H,26,28)(H,27,31)/t17-/m0/s1
• InChIKey: PDWTWTLGWNIJIH-KRWDZBQOSA-N
• XLogP: 2.76
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.93
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2S)-1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-chloro-N-[(2S)-1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 142971272) is 6-chloro-N-[(2S)-1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[(2S)-1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 6-chloro-N-[(2S)-1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CCN(C)CCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2ccc(Cl)nc2[nH]1.

What is the InChIKey of 6-chloro-N-[(2S)-1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is PDWTWTLGWNIJIH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c1-3-29(2)11-10-25-21(30)17(12-14-4-7-16(24)8-5-14)27-22(31)18-13-15-6-9-19(23)28-20(15)26-18/h4-9,13,17H,3,10-12H2,1-2H3,(H,25,30)(H,26,28)(H,27,31)/t17-/m0/s1.

What are the key properties of 6-chloro-N-[(2S)-1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

6-chloro-N-[(2S)-1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 445.93 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(2S)-1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 142971272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).