[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate

C16H13ClN4O3 — CID 167909303

IUPAC[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCC(OC(=O)c1ccnc2[nH]ccc12)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H13ClN4O3/c1-9(15(22)21-13-3-2-10(17)8-20-13)24-16(23)12-5-7-19-14-11(12)4-6-18-14/h2-9H,1H3,(H,18,19)(H,20,21,22)
InChIKeyWVRGNWRBAUFXRE-UHFFFAOYSA-N
MW344.76 g/mol
LogP2.80
Rot. Bonds4

About [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate (PubChem CID 167909303) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
PubChem CID167909303
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
SMILESCC(OC(=O)c1ccnc2[nH]ccc12)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H13ClN4O3/c1-9(15(22)21-13-3-2-10(17)8-20-13)24-16(23)12-5-7-19-14-11(12)4-6-18-14/h2-9H,1H3,(H,18,19)(H,20,21,22)
InChIKeyWVRGNWRBAUFXRE-UHFFFAOYSA-N
XLogP2.80
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate with MolForge

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Related Compounds

[1-(4-chloro-2-methylanilino)-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 167868823
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8548513
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664111
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] benzoate
CID 2517073
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477460
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572218
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840552
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572190
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 25161919
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3000043
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7485921
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387991

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate (CID 167909303) is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate.
What is the SMILES notation for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The canonical SMILES for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate is CC(OC(=O)c1ccnc2[nH]ccc12)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
The InChIKey is WVRGNWRBAUFXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c1-9(15(22)21-13-3-2-10(17)8-20-13)24-16(23)12-5-7-19-14-11(12)4-6-18-14/h2-9H,1H3,(H,18,19)(H,20,21,22).
What are the key properties of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate?
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate has a molecular weight of 344.76 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1H-pyrrolo[2,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 167909303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).