2-amino-4-(1-cyanocyclopropyl)-N-[7-methyl-1-(2,2,3,3,3-pentafluoropropyl)-6,7-dihydropyrazolo[5,4-c]pyridin-5-yl]benzenecarboximidoyl iodide

C21H18F5IN6 — CID 163693646

IUPAC2-amino-4-(1-cyanocyclopropyl)-N-[7-methyl-1-(2,2,3,3,3-pentafluoropropyl)-6,7-dihydropyrazolo[5,4-c]pyridin-5-yl]benzenecarboximidoyl iodide
SMILESCC1NC(N=C(I)c2ccc(C3(C#N)CC3)cc2N)=Cc2cnn(CC(F)(F)C(F)(F)F)c21
InChIInChI=1S/C21H18F5IN6/c1-11-17-12(8-30-33(17)10-20(22,23)21(24,25)26)6-16(31-11)32-18(27)14-3-2-13(7-15(14)29)19(9-28)4-5-19/h2-3,6-8,11,31H,4-5,10,29H2,1H3
InChIKeyMGXFJTZBVHXPFM-UHFFFAOYSA-N
MW576.31 g/mol
LogP5.06
Rot. Bonds5

About 2-amino-4-(1-cyanocyclopropyl)-N-[7-methyl-1-(2,2,3,3,3-pentafluoropropyl)-6,7-dihydropyrazolo[5,4-c]pyridin-5-yl]benzenecarboximidoyl iodide

2-amino-4-(1-cyanocyclopropyl)-N-[7-methyl-1-(2,2,3,3,3-pentafluoropropyl)-6,7-dihydropyrazolo[5,4-c]pyridin-5-yl]benzenecarboximidoyl iodide (PubChem CID 163693646) has the molecular formula C21H18F5IN6 and a molecular weight of 576.31 g/mol. Its IUPAC name is 2-amino-4-(1-cyanocyclopropyl)-N-[7-methyl-1-(2,2,3,3,3-pentafluoropropyl)-6,7-dihydropyrazolo[5,4-c]pyridin-5-yl]benzenecarboximidoyl iodide.

Molecular Properties

Compound Name2-amino-4-(1-cyanocyclopropyl)-N-[7-methyl-1-(2,2,3,3,3-pentafluoropropyl)-6,7-dihydropyrazolo[5,4-c]pyridin-5-yl]benzenecarboximidoyl iodide
PubChem CID163693646
Molecular FormulaC21H18F5IN6
Molecular Weight576.31 g/mol
Exact Mass576.06
IUPAC Name2-amino-4-(1-cyanocyclopropyl)-N-[7-methyl-1-(2,2,3,3,3-pentafluoropropyl)-6,7-dihydropyrazolo[5,4-c]pyridin-5-yl]benzenecarboximidoyl iodide
SMILESCC1NC(N=C(I)c2ccc(C3(C#N)CC3)cc2N)=Cc2cnn(CC(F)(F)C(F)(F)F)c21
InChIInChI=1S/C21H18F5IN6/c1-11-17-12(8-30-33(17)10-20(22,23)21(24,25)26)6-16(31-11)32-18(27)14-3-2-13(7-15(14)29)19(9-28)4-5-19/h2-3,6-8,11,31H,4-5,10,29H2,1H3
InChIKeyMGXFJTZBVHXPFM-UHFFFAOYSA-N
XLogP5.06
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.31
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1-cyanocyclopropyl)-N-[7-methyl-1-(2,2,3,3,3-pentafluoropropyl)-6,7-dihydropyrazolo[5,4-c]pyridin-5-yl]benzenecarboximidoyl iodide?
The IUPAC name of 2-amino-4-(1-cyanocyclopropyl)-N-[7-methyl-1-(2,2,3,3,3-pentafluoropropyl)-6,7-dihydropyrazolo[5,4-c]pyridin-5-yl]benzenecarboximidoyl iodide (CID 163693646) is 2-amino-4-(1-cyanocyclopropyl)-N-[7-methyl-1-(2,2,3,3,3-pentafluoropropyl)-6,7-dihydropyrazolo[5,4-c]pyridin-5-yl]benzenecarboximidoyl iodide.
What is the SMILES notation for 2-amino-4-(1-cyanocyclopropyl)-N-[7-methyl-1-(2,2,3,3,3-pentafluoropropyl)-6,7-dihydropyrazolo[5,4-c]pyridin-5-yl]benzenecarboximidoyl iodide?
The canonical SMILES for 2-amino-4-(1-cyanocyclopropyl)-N-[7-methyl-1-(2,2,3,3,3-pentafluoropropyl)-6,7-dihydropyrazolo[5,4-c]pyridin-5-yl]benzenecarboximidoyl iodide is CC1NC(N=C(I)c2ccc(C3(C#N)CC3)cc2N)=Cc2cnn(CC(F)(F)C(F)(F)F)c21.
What is the InChIKey of 2-amino-4-(1-cyanocyclopropyl)-N-[7-methyl-1-(2,2,3,3,3-pentafluoropropyl)-6,7-dihydropyrazolo[5,4-c]pyridin-5-yl]benzenecarboximidoyl iodide?
The InChIKey is MGXFJTZBVHXPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5IN6/c1-11-17-12(8-30-33(17)10-20(22,23)21(24,25)26)6-16(31-11)32-18(27)14-3-2-13(7-15(14)29)19(9-28)4-5-19/h2-3,6-8,11,31H,4-5,10,29H2,1H3.
What are the key properties of 2-amino-4-(1-cyanocyclopropyl)-N-[7-methyl-1-(2,2,3,3,3-pentafluoropropyl)-6,7-dihydropyrazolo[5,4-c]pyridin-5-yl]benzenecarboximidoyl iodide?
2-amino-4-(1-cyanocyclopropyl)-N-[7-methyl-1-(2,2,3,3,3-pentafluoropropyl)-6,7-dihydropyrazolo[5,4-c]pyridin-5-yl]benzenecarboximidoyl iodide has a molecular weight of 576.31 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-cyanocyclopropyl)-N-[7-methyl-1-(2,2,3,3,3-pentafluoropropyl)-6,7-dihydropyrazolo[5,4-c]pyridin-5-yl]benzenecarboximidoyl iodide is sourced from PubChem (CID 163693646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).