methyl N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate

C17H15F2N3O4 — CID 58086075

IUPACmethyl N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(OC)cc23)c1F
InChIInChI=1S/C17H15F2N3O4/c1-25-8-5-9-10(7-21-16(9)20-6-8)15(23)13-11(18)3-4-12(14(13)19)22-17(24)26-2/h3-7,15,23H,1-2H3,(H,20,21)(H,22,24)
InChIKeyZLYXZHNDJKAFRW-UHFFFAOYSA-N
MW363.32 g/mol
LogP3.11
Rot. Bonds4

About methyl N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate

methyl N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate (PubChem CID 58086075) has the molecular formula C17H15F2N3O4 and a molecular weight of 363.32 g/mol. Its IUPAC name is methyl N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate
PubChem CID58086075
Molecular FormulaC17H15F2N3O4
Molecular Weight363.32 g/mol
Exact Mass363.10
IUPAC Namemethyl N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(OC)cc23)c1F
InChIInChI=1S/C17H15F2N3O4/c1-25-8-5-9-10(7-21-16(9)20-6-8)15(23)13-11(18)3-4-12(14(13)19)22-17(24)26-2/h3-7,15,23H,1-2H3,(H,20,21)(H,22,24)
InChIKeyZLYXZHNDJKAFRW-UHFFFAOYSA-N
XLogP3.11
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate?
The IUPAC name of methyl N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate (CID 58086075) is methyl N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate is COC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(OC)cc23)c1F.
What is the InChIKey of methyl N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate?
The InChIKey is ZLYXZHNDJKAFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O4/c1-25-8-5-9-10(7-21-16(9)20-6-8)15(23)13-11(18)3-4-12(14(13)19)22-17(24)26-2/h3-7,15,23H,1-2H3,(H,20,21)(H,22,24).
What are the key properties of methyl N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate?
methyl N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate has a molecular weight of 363.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 58086075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).