N,N-dimethyl-4-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenoxy]butanamide;2,2,2-trifluoroacetaldehyde

C26H27F3N4O4 — CID 160577860

IUPACN,N-dimethyl-4-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenoxy]butanamide;2,2,2-trifluoroacetaldehyde
SMILESCN(C)C(=O)CCCOc1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1.O=CC(F)(F)F
InChIInChI=1S/C24H26N4O3.C2HF3O/c1-28(2)23(29)4-3-13-31-18-7-5-16(6-8-18)21-14-17(9-11-25-21)22-15-19-20(27-22)10-12-26-24(19)30;3-2(4,5)1-6/h5-9,11,14-15,27H,3-4,10,12-13H2,1-2H3,(H,26,30);1H
InChIKeyRBJRLAVWVDEVIK-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.02
Rot. Bonds7

About N,N-dimethyl-4-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenoxy]butanamide;2,2,2-trifluoroacetaldehyde

N,N-dimethyl-4-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenoxy]butanamide;2,2,2-trifluoroacetaldehyde (PubChem CID 160577860) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenoxy]butanamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenoxy]butanamide;2,2,2-trifluoroacetaldehyde
PubChem CID160577860
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC NameN,N-dimethyl-4-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenoxy]butanamide;2,2,2-trifluoroacetaldehyde
SMILESCN(C)C(=O)CCCOc1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1.O=CC(F)(F)F
InChIInChI=1S/C24H26N4O3.C2HF3O/c1-28(2)23(29)4-3-13-31-18-7-5-16(6-8-18)21-14-17(9-11-25-21)22-15-19-20(27-22)10-12-26-24(19)30;3-2(4,5)1-6/h5-9,11,14-15,27H,3-4,10,12-13H2,1-2H3,(H,26,30);1H
InChIKeyRBJRLAVWVDEVIK-UHFFFAOYSA-N
XLogP4.02
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenoxy]butanamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N,N-dimethyl-4-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenoxy]butanamide;2,2,2-trifluoroacetaldehyde (CID 160577860) is N,N-dimethyl-4-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenoxy]butanamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N,N-dimethyl-4-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenoxy]butanamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N,N-dimethyl-4-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenoxy]butanamide;2,2,2-trifluoroacetaldehyde is CN(C)C(=O)CCCOc1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1.O=CC(F)(F)F.
What is the InChIKey of N,N-dimethyl-4-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenoxy]butanamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is RBJRLAVWVDEVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3.C2HF3O/c1-28(2)23(29)4-3-13-31-18-7-5-16(6-8-18)21-14-17(9-11-25-21)22-15-19-20(27-22)10-12-26-24(19)30;3-2(4,5)1-6/h5-9,11,14-15,27H,3-4,10,12-13H2,1-2H3,(H,26,30);1H.
What are the key properties of N,N-dimethyl-4-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenoxy]butanamide;2,2,2-trifluoroacetaldehyde?
N,N-dimethyl-4-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenoxy]butanamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 516.52 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]phenoxy]butanamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160577860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).