N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide

C22H18F2N6 — CID 151352562

IUPACN'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide
SMILESC=Cc1ccnc2c(-c3cccc(C(F)F)n3)c(-c3ccnc(/N=C(\C)N)c3)[nH]c12
InChIInChI=1S/C22H18F2N6/c1-3-13-7-10-27-21-18(15-5-4-6-16(29-15)22(23)24)19(30-20(13)21)14-8-9-26-17(11-14)28-12(2)25/h3-11,22,30H,1H2,2H3,(H2,25,26,28)
InChIKeyOMUBKGYLVWLSSU-UHFFFAOYSA-N
MW404.42 g/mol
LogP5.28
Rot. Bonds5

About N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide

N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide (PubChem CID 151352562) has the molecular formula C22H18F2N6 and a molecular weight of 404.42 g/mol. Its IUPAC name is N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide.

Molecular Properties

Compound NameN'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide
PubChem CID151352562
Molecular FormulaC22H18F2N6
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC NameN'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide
SMILESC=Cc1ccnc2c(-c3cccc(C(F)F)n3)c(-c3ccnc(/N=C(\C)N)c3)[nH]c12
InChIInChI=1S/C22H18F2N6/c1-3-13-7-10-27-21-18(15-5-4-6-16(29-15)22(23)24)19(30-20(13)21)14-8-9-26-17(11-14)28-12(2)25/h3-11,22,30H,1H2,2H3,(H2,25,26,28)
InChIKeyOMUBKGYLVWLSSU-UHFFFAOYSA-N
XLogP5.28
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide?
The IUPAC name of N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide (CID 151352562) is N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide.
What is the SMILES notation for N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide?
The canonical SMILES for N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide is C=Cc1ccnc2c(-c3cccc(C(F)F)n3)c(-c3ccnc(/N=C(\C)N)c3)[nH]c12.
What is the InChIKey of N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide?
The InChIKey is OMUBKGYLVWLSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6/c1-3-13-7-10-27-21-18(15-5-4-6-16(29-15)22(23)24)19(30-20(13)21)14-8-9-26-17(11-14)28-12(2)25/h3-11,22,30H,1H2,2H3,(H2,25,26,28).
What are the key properties of N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide?
N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide has a molecular weight of 404.42 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-ethenyl-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]ethanimidamide is sourced from PubChem (CID 151352562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).