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

C27H31ClFN5O2 — CID 11329705

IUPAC5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N2CCCCC2)CC1)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C27H31ClFN5O2/c28-25-16-19-15-22(31-24(19)17-30-25)26(35)32-23(14-18-4-6-20(29)7-5-18)27(36)34-12-8-21(9-13-34)33-10-2-1-3-11-33/h4-7,15-17,21,23,31H,1-3,8-14H2,(H,32,35)/t23-/m0/s1
InChIKeyZMGJQUNMYCPHCY-QHCPKHFHSA-N
MW512.03 g/mol
LogP4.17
Rot. Bonds6

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

5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 11329705) has the molecular formula C27H31ClFN5O2 and a molecular weight of 512.03 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID11329705
Molecular FormulaC27H31ClFN5O2
Molecular Weight512.03 g/mol
Exact Mass511.22
IUPAC Name5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N2CCCCC2)CC1)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C27H31ClFN5O2/c28-25-16-19-15-22(31-24(19)17-30-25)26(35)32-23(14-18-4-6-20(29)7-5-18)27(36)34-12-8-21(9-13-34)33-10-2-1-3-11-33/h4-7,15-17,21,23,31H,1-3,8-14H2,(H,32,35)/t23-/m0/s1
InChIKeyZMGJQUNMYCPHCY-QHCPKHFHSA-N
XLogP4.17
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 11329705) is 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N2CCCCC2)CC1)c1cc2cc(Cl)ncc2[nH]1.
What is the InChIKey of 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is ZMGJQUNMYCPHCY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31ClFN5O2/c28-25-16-19-15-22(31-24(19)17-30-25)26(35)32-23(14-18-4-6-20(29)7-5-18)27(36)34-12-8-21(9-13-34)33-10-2-1-3-11-33/h4-7,15-17,21,23,31H,1-3,8-14H2,(H,32,35)/t23-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 512.03 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 11329705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).