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

C22H22ClFN4O3 — CID 11190015

IUPAC5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)C(=O)NCC1CCCO1)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C22H22ClFN4O3/c23-20-10-14-9-18(27-19(14)12-25-20)22(30)28-17(8-13-3-5-15(24)6-4-13)21(29)26-11-16-2-1-7-31-16/h3-6,9-10,12,16-17,27H,1-2,7-8,11H2,(H,26,29)(H,28,30)/t16?,17-/m0/s1
InChIKeyIUQRGDCUHPGCOO-DJNXLDHESA-N
MW444.89 g/mol
LogP2.99
Rot. Bonds7

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

5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 11190015) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID11190015
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)C(=O)NCC1CCCO1)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C22H22ClFN4O3/c23-20-10-14-9-18(27-19(14)12-25-20)22(30)28-17(8-13-3-5-15(24)6-4-13)21(29)26-11-16-2-1-7-31-16/h3-6,9-10,12,16-17,27H,1-2,7-8,11H2,(H,26,29)(H,28,30)/t16?,17-/m0/s1
InChIKeyIUQRGDCUHPGCOO-DJNXLDHESA-N
XLogP2.99
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 52.99
H-Bond Donors ≤ 53
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-(oxolan-2-ylmethylamino)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-(oxolan-2-ylmethylamino)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 11190015) is 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(oxolan-2-ylmethylamino)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-(oxolan-2-ylmethylamino)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-(oxolan-2-ylmethylamino)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)NCC1CCCO1)c1cc2cc(Cl)ncc2[nH]1.
What is the InChIKey of 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is IUQRGDCUHPGCOO-DJNXLDHESA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c23-20-10-14-9-18(27-19(14)12-25-20)22(30)28-17(8-13-3-5-15(24)6-4-13)21(29)26-11-16-2-1-7-31-16/h3-6,9-10,12,16-17,27H,1-2,7-8,11H2,(H,26,29)(H,28,30)/t16?,17-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 444.89 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 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-(oxolan-2-ylmethylamino)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 11190015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).