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

C22H21F3N4O4 — CID 142566505

IUPAC3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOCCOc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1OC(F)F)C(=O)NCC2
InChIInChI=1S/C22H21F3N4O4/c1-31-9-10-32-16-11-26-7-5-12(16)18-19(17-14(28-18)6-8-27-21(17)30)29-15-4-2-3-13(23)20(15)33-22(24)25/h2-5,7,11,22,28-29H,6,8-10H2,1H3,(H,27,30)
InChIKeyLZCTVIXDYYRXSC-UHFFFAOYSA-N
MW462.43 g/mol
LogP3.87
Rot. Bonds9

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

3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 142566505) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID142566505
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESCOCCOc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1OC(F)F)C(=O)NCC2
InChIInChI=1S/C22H21F3N4O4/c1-31-9-10-32-16-11-26-7-5-12(16)18-19(17-14(28-18)6-8-27-21(17)30)29-15-4-2-3-13(23)20(15)33-22(24)25/h2-5,7,11,22,28-29H,6,8-10H2,1H3,(H,27,30)
InChIKeyLZCTVIXDYYRXSC-UHFFFAOYSA-N
XLogP3.87
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.87
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-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 142566505) is 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COCCOc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1OC(F)F)C(=O)NCC2.
What is the InChIKey of 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is LZCTVIXDYYRXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-31-9-10-32-16-11-26-7-5-12(16)18-19(17-14(28-18)6-8-27-21(17)30)29-15-4-2-3-13(23)20(15)33-22(24)25/h2-5,7,11,22,28-29H,6,8-10H2,1H3,(H,27,30).
What are the key properties of 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 462.43 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-3-fluoroanilino]-2-[3-(2-methoxyethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 142566505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).