6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C21H22ClFN4O3 — CID 59753689

IUPAC6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOCCCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2ccc(Cl)nc2[nH]1
InChIInChI=1S/C21H22ClFN4O3/c1-30-10-2-9-24-20(28)16(11-13-3-6-15(23)7-4-13)26-21(29)17-12-14-5-8-18(22)27-19(14)25-17/h3-8,12,16H,2,9-11H2,1H3,(H,24,28)(H,25,27)(H,26,29)/t16-/m0/s1
InChIKeyHYOCKOPLEWDGCG-INIZCTEOSA-N
MW432.88 g/mol
LogP2.85
Rot. Bonds9

About 6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 59753689) has the molecular formula C21H22ClFN4O3 and a molecular weight of 432.88 g/mol. Its IUPAC name is 6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID59753689
Molecular FormulaC21H22ClFN4O3
Molecular Weight432.88 g/mol
Exact Mass432.14
IUPAC Name6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOCCCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2ccc(Cl)nc2[nH]1
InChIInChI=1S/C21H22ClFN4O3/c1-30-10-2-9-24-20(28)16(11-13-3-6-15(23)7-4-13)26-21(29)17-12-14-5-8-18(22)27-19(14)25-17/h3-8,12,16H,2,9-11H2,1H3,(H,24,28)(H,25,27)(H,26,29)/t16-/m0/s1
InChIKeyHYOCKOPLEWDGCG-INIZCTEOSA-N
XLogP2.85
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 59753689) is 6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is COCCCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2ccc(Cl)nc2[nH]1.
What is the InChIKey of 6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is HYOCKOPLEWDGCG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22ClFN4O3/c1-30-10-2-9-24-20(28)16(11-13-3-6-15(23)7-4-13)26-21(29)17-12-14-5-8-18(22)27-19(14)25-17/h3-8,12,16H,2,9-11H2,1H3,(H,24,28)(H,25,27)(H,26,29)/t16-/m0/s1.
What are the key properties of 6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 432.88 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 59753689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).