5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C27H32ClFN6O2 — CID 11156773

About 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 11156773) has the molecular formula C27H32ClFN6O2 and a molecular weight of 527.04 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 11156773
• Molecular Formula: C27H32ClFN6O2
• Molecular Weight: 527.04 g/mol
• Exact Mass: 526.23
• IUPAC Name: 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: CN1CCC(N2CCN(C(=O)[C@H](Cc3ccc(F)cc3)NC(=O)c3cc4cc(Cl)ncc4[nH]3)CC2)CC1
• InChI: InChI=1S/C27H32ClFN6O2/c1-33-8-6-21(7-9-33)34-10-12-35(13-11-34)27(37)23(14-18-2-4-20(29)5-3-18)32-26(36)22-15-19-16-25(28)30-17-24(19)31-22/h2-5,15-17,21,23,31H,6-14H2,1H3,(H,32,36)/t23-/m0/s1
• InChIKey: COFKLFAVRSYHQS-QHCPKHFHSA-N
• XLogP: 2.93
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.04
LogP ≤ 5	2.93
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 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 11156773) is 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CN1CCC(N2CCN(C(=O)[C@H](Cc3ccc(F)cc3)NC(=O)c3cc4cc(Cl)ncc4[nH]3)CC2)CC1.

What is the InChIKey of 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The InChIKey is COFKLFAVRSYHQS-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32ClFN6O2/c1-33-8-6-21(7-9-33)34-10-12-35(13-11-34)27(37)23(14-18-2-4-20(29)5-3-18)32-26(36)22-15-19-16-25(28)30-17-24(19)31-22/h2-5,15-17,21,23,31H,6-14H2,1H3,(H,32,36)/t23-/m0/s1.

What are the key properties of 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 527.04 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 11156773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).