N-[2-[[4-[3-[2-(difluoromethoxy)anilino]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide

C25H25F2N5O4 — CID 163298577

IUPACN-[2-[[4-[3-[2-(difluoromethoxy)anilino]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCOc1cnccc1-c1[nH]c2c(c1Nc1ccccc1OC(F)F)C(=O)NCC2
InChIInChI=1S/C25H25F2N5O4/c1-3-20(33)32(2)12-13-35-19-14-28-10-8-15(19)22-23(21-17(31-22)9-11-29-24(21)34)30-16-6-4-5-7-18(16)36-25(26)27/h3-8,10,14,25,30-31H,1,9,11-13H2,2H3,(H,29,34)
InChIKeyFONAXIVTEAIPJH-UHFFFAOYSA-N
MW497.50 g/mol
LogP3.73
Rot. Bonds10

About N-[2-[[4-[3-[2-(difluoromethoxy)anilino]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide

N-[2-[[4-[3-[2-(difluoromethoxy)anilino]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide (PubChem CID 163298577) has the molecular formula C25H25F2N5O4 and a molecular weight of 497.50 g/mol. Its IUPAC name is N-[2-[[4-[3-[2-(difluoromethoxy)anilino]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[[4-[3-[2-(difluoromethoxy)anilino]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide
PubChem CID163298577
Molecular FormulaC25H25F2N5O4
Molecular Weight497.50 g/mol
Exact Mass497.19
IUPAC NameN-[2-[[4-[3-[2-(difluoromethoxy)anilino]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCOc1cnccc1-c1[nH]c2c(c1Nc1ccccc1OC(F)F)C(=O)NCC2
InChIInChI=1S/C25H25F2N5O4/c1-3-20(33)32(2)12-13-35-19-14-28-10-8-15(19)22-23(21-17(31-22)9-11-29-24(21)34)30-16-6-4-5-7-18(16)36-25(26)27/h3-8,10,14,25,30-31H,1,9,11-13H2,2H3,(H,29,34)
InChIKeyFONAXIVTEAIPJH-UHFFFAOYSA-N
XLogP3.73
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[[4-[3-[2-(difluoromethoxy)anilino]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[2-(difluoromethoxy)anilino]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide?
The IUPAC name of N-[2-[[4-[3-[2-(difluoromethoxy)anilino]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide (CID 163298577) is N-[2-[[4-[3-[2-(difluoromethoxy)anilino]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[2-[[4-[3-[2-(difluoromethoxy)anilino]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[2-[[4-[3-[2-(difluoromethoxy)anilino]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide is C=CC(=O)N(C)CCOc1cnccc1-c1[nH]c2c(c1Nc1ccccc1OC(F)F)C(=O)NCC2.
What is the InChIKey of N-[2-[[4-[3-[2-(difluoromethoxy)anilino]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide?
The InChIKey is FONAXIVTEAIPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O4/c1-3-20(33)32(2)12-13-35-19-14-28-10-8-15(19)22-23(21-17(31-22)9-11-29-24(21)34)30-16-6-4-5-7-18(16)36-25(26)27/h3-8,10,14,25,30-31H,1,9,11-13H2,2H3,(H,29,34).
What are the key properties of N-[2-[[4-[3-[2-(difluoromethoxy)anilino]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide?
N-[2-[[4-[3-[2-(difluoromethoxy)anilino]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide has a molecular weight of 497.50 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-[2-(difluoromethoxy)anilino]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 163298577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).