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

C26H29ClFN5O3 — CID 11249290

IUPAC5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N2CCOCC2)CC1)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C26H29ClFN5O3/c27-24-15-18-14-21(30-23(18)16-29-24)25(34)31-22(13-17-1-3-19(28)4-2-17)26(35)33-7-5-20(6-8-33)32-9-11-36-12-10-32/h1-4,14-16,20,22,30H,5-13H2,(H,31,34)/t22-/m0/s1
InChIKeyJOHHQXFMXMXVDJ-QFIPXVFZSA-N
MW514.00 g/mol
LogP3.02
Rot. Bonds6

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

5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 11249290) has the molecular formula C26H29ClFN5O3 and a molecular weight of 514.00 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID11249290
Molecular FormulaC26H29ClFN5O3
Molecular Weight514.00 g/mol
Exact Mass513.19
IUPAC Name5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N2CCOCC2)CC1)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C26H29ClFN5O3/c27-24-15-18-14-21(30-23(18)16-29-24)25(34)31-22(13-17-1-3-19(28)4-2-17)26(35)33-7-5-20(6-8-33)32-9-11-36-12-10-32/h1-4,14-16,20,22,30H,5-13H2,(H,31,34)/t22-/m0/s1
InChIKeyJOHHQXFMXMXVDJ-QFIPXVFZSA-N
XLogP3.02
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 11249290) is 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N2CCOCC2)CC1)c1cc2cc(Cl)ncc2[nH]1.
What is the InChIKey of 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is JOHHQXFMXMXVDJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29ClFN5O3/c27-24-15-18-14-21(30-23(18)16-29-24)25(34)31-22(13-17-1-3-19(28)4-2-17)26(35)33-7-5-20(6-8-33)32-9-11-36-12-10-32/h1-4,14-16,20,22,30H,5-13H2,(H,31,34)/t22-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 514.00 g/mol, XLogP of 3.02, 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-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 11249290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).