[1-(3-fluoro-4-pyrrolo[3,4-b]pyridin-6-ylanilino)-3-(propanoylamino)propan-2-yl] formate

C20H21FN4O3 — CID 142270587

IUPAC[1-(3-fluoro-4-pyrrolo[3,4-b]pyridin-6-ylanilino)-3-(propanoylamino)propan-2-yl] formate
SMILESCCC(=O)NCC(CNc1ccc(-n2cc3cccnc3c2)c(F)c1)OC=O
InChIInChI=1S/C20H21FN4O3/c1-2-20(27)24-10-16(28-13-26)9-23-15-5-6-19(17(21)8-15)25-11-14-4-3-7-22-18(14)12-25/h3-8,11-13,16,23H,2,9-10H2,1H3,(H,24,27)
InChIKeyCLOCQNBKFAGLFL-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.64
Rot. Bonds9

About [1-(3-fluoro-4-pyrrolo[3,4-b]pyridin-6-ylanilino)-3-(propanoylamino)propan-2-yl] formate

[1-(3-fluoro-4-pyrrolo[3,4-b]pyridin-6-ylanilino)-3-(propanoylamino)propan-2-yl] formate (PubChem CID 142270587) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is [1-(3-fluoro-4-pyrrolo[3,4-b]pyridin-6-ylanilino)-3-(propanoylamino)propan-2-yl] formate.

Molecular Properties

Compound Name[1-(3-fluoro-4-pyrrolo[3,4-b]pyridin-6-ylanilino)-3-(propanoylamino)propan-2-yl] formate
PubChem CID142270587
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name[1-(3-fluoro-4-pyrrolo[3,4-b]pyridin-6-ylanilino)-3-(propanoylamino)propan-2-yl] formate
SMILESCCC(=O)NCC(CNc1ccc(-n2cc3cccnc3c2)c(F)c1)OC=O
InChIInChI=1S/C20H21FN4O3/c1-2-20(27)24-10-16(28-13-26)9-23-15-5-6-19(17(21)8-15)25-11-14-4-3-7-22-18(14)12-25/h3-8,11-13,16,23H,2,9-10H2,1H3,(H,24,27)
InChIKeyCLOCQNBKFAGLFL-UHFFFAOYSA-N
XLogP2.64
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-4-pyrrolo[3,4-b]pyridin-6-ylanilino)-3-(propanoylamino)propan-2-yl] formate?
The IUPAC name of [1-(3-fluoro-4-pyrrolo[3,4-b]pyridin-6-ylanilino)-3-(propanoylamino)propan-2-yl] formate (CID 142270587) is [1-(3-fluoro-4-pyrrolo[3,4-b]pyridin-6-ylanilino)-3-(propanoylamino)propan-2-yl] formate.
What is the SMILES notation for [1-(3-fluoro-4-pyrrolo[3,4-b]pyridin-6-ylanilino)-3-(propanoylamino)propan-2-yl] formate?
The canonical SMILES for [1-(3-fluoro-4-pyrrolo[3,4-b]pyridin-6-ylanilino)-3-(propanoylamino)propan-2-yl] formate is CCC(=O)NCC(CNc1ccc(-n2cc3cccnc3c2)c(F)c1)OC=O.
What is the InChIKey of [1-(3-fluoro-4-pyrrolo[3,4-b]pyridin-6-ylanilino)-3-(propanoylamino)propan-2-yl] formate?
The InChIKey is CLOCQNBKFAGLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-2-20(27)24-10-16(28-13-26)9-23-15-5-6-19(17(21)8-15)25-11-14-4-3-7-22-18(14)12-25/h3-8,11-13,16,23H,2,9-10H2,1H3,(H,24,27).
What are the key properties of [1-(3-fluoro-4-pyrrolo[3,4-b]pyridin-6-ylanilino)-3-(propanoylamino)propan-2-yl] formate?
[1-(3-fluoro-4-pyrrolo[3,4-b]pyridin-6-ylanilino)-3-(propanoylamino)propan-2-yl] formate has a molecular weight of 384.41 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-4-pyrrolo[3,4-b]pyridin-6-ylanilino)-3-(propanoylamino)propan-2-yl] formate is sourced from PubChem (CID 142270587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).