5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C22H24ClFN4O2 — CID 89049869

IUPAC5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCCCC1)c1cc2c([nH]1)C=NC(Cl)C2
InChIInChI=1S/C22H24ClFN4O2/c23-20-12-15-11-17(26-19(15)13-25-20)21(29)27-18(10-14-4-6-16(24)7-5-14)22(30)28-8-2-1-3-9-28/h4-7,11,13,18,20,26H,1-3,8-10,12H2,(H,27,29)/t18-,20?/m0/s1
InChIKeyLBINVHFSWTUXFV-LROBGIAVSA-N
MW430.91 g/mol
LogP3.05
Rot. Bonds5

About 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 89049869) has the molecular formula C22H24ClFN4O2 and a molecular weight of 430.91 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID89049869
Molecular FormulaC22H24ClFN4O2
Molecular Weight430.91 g/mol
Exact Mass430.16
IUPAC Name5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCCCC1)c1cc2c([nH]1)C=NC(Cl)C2
InChIInChI=1S/C22H24ClFN4O2/c23-20-12-15-11-17(26-19(15)13-25-20)21(29)27-18(10-14-4-6-16(24)7-5-14)22(30)28-8-2-1-3-9-28/h4-7,11,13,18,20,26H,1-3,8-10,12H2,(H,27,29)/t18-,20?/m0/s1
InChIKeyLBINVHFSWTUXFV-LROBGIAVSA-N
XLogP3.05
TPSA77.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 89049869) is 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCCCC1)c1cc2c([nH]1)C=NC(Cl)C2.
What is the InChIKey of 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is LBINVHFSWTUXFV-LROBGIAVSA-N. The full InChI is InChI=1S/C22H24ClFN4O2/c23-20-12-15-11-17(26-19(15)13-25-20)21(29)27-18(10-14-4-6-16(24)7-5-14)22(30)28-8-2-1-3-9-28/h4-7,11,13,18,20,26H,1-3,8-10,12H2,(H,27,29)/t18-,20?/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 430.91 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 89049869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).