3-(3,4-difluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C22H22F2N4O4 — CID 142566492

IUPAC3-(3,4-difluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOCCOc1cnccc1-c1[nH]c2c(c1Nc1ccc(F)c(F)c1OC)C(=O)NCC2
InChIInChI=1S/C22H22F2N4O4/c1-30-9-10-32-16-11-25-7-5-12(16)19-20(17-14(27-19)6-8-26-22(17)29)28-15-4-3-13(23)18(24)21(15)31-2/h3-5,7,11,27-28H,6,8-10H2,1-2H3,(H,26,29)
InChIKeyZQCYXRFWDZFUTC-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.42
Rot. Bonds8

About 3-(3,4-difluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(3,4-difluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 142566492) has the molecular formula C22H22F2N4O4 and a molecular weight of 444.44 g/mol. Its IUPAC name is 3-(3,4-difluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-(3,4-difluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID142566492
Molecular FormulaC22H22F2N4O4
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Name3-(3,4-difluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOCCOc1cnccc1-c1[nH]c2c(c1Nc1ccc(F)c(F)c1OC)C(=O)NCC2
InChIInChI=1S/C22H22F2N4O4/c1-30-9-10-32-16-11-25-7-5-12(16)19-20(17-14(27-19)6-8-26-22(17)29)28-15-4-3-13(23)18(24)21(15)31-2/h3-5,7,11,27-28H,6,8-10H2,1-2H3,(H,26,29)
InChIKeyZQCYXRFWDZFUTC-UHFFFAOYSA-N
XLogP3.42
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-(3,4-difluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-(3,4-difluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 142566492) is 3-(3,4-difluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-(3,4-difluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-(3,4-difluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COCCOc1cnccc1-c1[nH]c2c(c1Nc1ccc(F)c(F)c1OC)C(=O)NCC2.
What is the InChIKey of 3-(3,4-difluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is ZQCYXRFWDZFUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4/c1-30-9-10-32-16-11-25-7-5-12(16)19-20(17-14(27-19)6-8-26-22(17)29)28-15-4-3-13(23)18(24)21(15)31-2/h3-5,7,11,27-28H,6,8-10H2,1-2H3,(H,26,29).
What are the key properties of 3-(3,4-difluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
3-(3,4-difluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 444.44 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 142566492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).