N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C23H25ClFN5O3 — CID 87412885

About N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 87412885) has the molecular formula C23H25ClFN5O3 and a molecular weight of 473.94 g/mol. Its IUPAC name is N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 87412885
• Molecular Formula: C23H25ClFN5O3
• Molecular Weight: 473.94 g/mol
• Exact Mass: 473.16
• IUPAC Name: N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: CC(=O)N1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)C2Cc3ccc(Cl)nc3N2)CC1
• InChI: InChI=1S/C23H25ClFN5O3/c1-14(31)29-8-10-30(11-9-29)23(33)19(12-15-2-5-17(25)6-3-15)27-22(32)18-13-16-4-7-20(24)28-21(16)26-18/h2-7,18-19H,8-13H2,1H3,(H,26,28)(H,27,32)/t18?,19-/m0/s1
• InChIKey: BLQDKFAUBOLKMU-GGYWPGCISA-N
• XLogP: 1.63
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.94
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
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 N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 87412885) is N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CC(=O)N1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)C2Cc3ccc(Cl)nc3N2)CC1.

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

The InChIKey is BLQDKFAUBOLKMU-GGYWPGCISA-N. The full InChI is InChI=1S/C23H25ClFN5O3/c1-14(31)29-8-10-30(11-9-29)23(33)19(12-15-2-5-17(25)6-3-15)27-22(32)18-13-16-4-7-20(24)28-21(16)26-18/h2-7,18-19H,8-13H2,1H3,(H,26,28)(H,27,32)/t18?,19-/m0/s1.

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

N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 473.94 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 87412885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).