(3-fluorophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

C23H21FN4O4 — CID 86300634

IUPAC(3-fluorophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCC(=O)C(=O)N1CC=C(c2c[nH]c3ncc(NC(=O)OCc4cccc(F)c4)cc23)CC1
InChIInChI=1S/C23H21FN4O4/c1-14(29)22(30)28-7-5-16(6-8-28)20-12-26-21-19(20)10-18(11-25-21)27-23(31)32-13-15-3-2-4-17(24)9-15/h2-5,9-12H,6-8,13H2,1H3,(H,25,26)(H,27,31)
InChIKeyPDRDGVQBEAQIIP-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.66
Rot. Bonds5

About (3-fluorophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

(3-fluorophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 86300634) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is (3-fluorophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID86300634
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name(3-fluorophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCC(=O)C(=O)N1CC=C(c2c[nH]c3ncc(NC(=O)OCc4cccc(F)c4)cc23)CC1
InChIInChI=1S/C23H21FN4O4/c1-14(29)22(30)28-7-5-16(6-8-28)20-12-26-21-19(20)10-18(11-25-21)27-23(31)32-13-15-3-2-4-17(24)9-15/h2-5,9-12H,6-8,13H2,1H3,(H,25,26)(H,27,31)
InChIKeyPDRDGVQBEAQIIP-UHFFFAOYSA-N
XLogP3.66
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of (3-fluorophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 86300634) is (3-fluorophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for (3-fluorophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for (3-fluorophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is CC(=O)C(=O)N1CC=C(c2c[nH]c3ncc(NC(=O)OCc4cccc(F)c4)cc23)CC1.
What is the InChIKey of (3-fluorophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is PDRDGVQBEAQIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-14(29)22(30)28-7-5-16(6-8-28)20-12-26-21-19(20)10-18(11-25-21)27-23(31)32-13-15-3-2-4-17(24)9-15/h2-5,9-12H,6-8,13H2,1H3,(H,25,26)(H,27,31).
What are the key properties of (3-fluorophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
(3-fluorophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 436.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 86300634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).