[2-[1-[4-[2-(2,2-difluoroethoxy)ethyl]-3-methylphenyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid

C21H23F2N3O4 — CID 152570248

IUPAC[2-[1-[4-[2-(2,2-difluoroethoxy)ethyl]-3-methylphenyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid
SMILESCc1cc(C(C)N2Cc3c(ccnc3NC(=O)O)C2=O)ccc1CCOCC(F)F
InChIInChI=1S/C21H23F2N3O4/c1-12-9-15(4-3-14(12)6-8-30-11-18(22)23)13(2)26-10-17-16(20(26)27)5-7-24-19(17)25-21(28)29/h3-5,7,9,13,18H,6,8,10-11H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyYRIHEHTVHJAIMI-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.02
Rot. Bonds8

About [2-[1-[4-[2-(2,2-difluoroethoxy)ethyl]-3-methylphenyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid

[2-[1-[4-[2-(2,2-difluoroethoxy)ethyl]-3-methylphenyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid (PubChem CID 152570248) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is [2-[1-[4-[2-(2,2-difluoroethoxy)ethyl]-3-methylphenyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid.

Molecular Properties

Compound Name[2-[1-[4-[2-(2,2-difluoroethoxy)ethyl]-3-methylphenyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid
PubChem CID152570248
Molecular FormulaC21H23F2N3O4
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name[2-[1-[4-[2-(2,2-difluoroethoxy)ethyl]-3-methylphenyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid
SMILESCc1cc(C(C)N2Cc3c(ccnc3NC(=O)O)C2=O)ccc1CCOCC(F)F
InChIInChI=1S/C21H23F2N3O4/c1-12-9-15(4-3-14(12)6-8-30-11-18(22)23)13(2)26-10-17-16(20(26)27)5-7-24-19(17)25-21(28)29/h3-5,7,9,13,18H,6,8,10-11H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyYRIHEHTVHJAIMI-UHFFFAOYSA-N
XLogP4.02
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-[2-(2,2-difluoroethoxy)ethyl]-3-methylphenyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid?
The IUPAC name of [2-[1-[4-[2-(2,2-difluoroethoxy)ethyl]-3-methylphenyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid (CID 152570248) is [2-[1-[4-[2-(2,2-difluoroethoxy)ethyl]-3-methylphenyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid.
What is the SMILES notation for [2-[1-[4-[2-(2,2-difluoroethoxy)ethyl]-3-methylphenyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid?
The canonical SMILES for [2-[1-[4-[2-(2,2-difluoroethoxy)ethyl]-3-methylphenyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid is Cc1cc(C(C)N2Cc3c(ccnc3NC(=O)O)C2=O)ccc1CCOCC(F)F.
What is the InChIKey of [2-[1-[4-[2-(2,2-difluoroethoxy)ethyl]-3-methylphenyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid?
The InChIKey is YRIHEHTVHJAIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-12-9-15(4-3-14(12)6-8-30-11-18(22)23)13(2)26-10-17-16(20(26)27)5-7-24-19(17)25-21(28)29/h3-5,7,9,13,18H,6,8,10-11H2,1-2H3,(H,24,25)(H,28,29).
What are the key properties of [2-[1-[4-[2-(2,2-difluoroethoxy)ethyl]-3-methylphenyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid?
[2-[1-[4-[2-(2,2-difluoroethoxy)ethyl]-3-methylphenyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid has a molecular weight of 419.43 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-[2-(2,2-difluoroethoxy)ethyl]-3-methylphenyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid is sourced from PubChem (CID 152570248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).