(4,6-difluoro-2-methyl-1H-indol-5-yl) 3-amino-3-[(5-methyl-1H-pyrazol-3-yl)imino]propanimidate

C16H16F2N6O — CID 123634821

IUPAC(4,6-difluoro-2-methyl-1H-indol-5-yl) 3-amino-3-[(5-methyl-1H-pyrazol-3-yl)imino]propanimidate
SMILES[H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)Oc1c(F)cc2[nH]c(C)cc2c1F
InChIInChI=1S/C16H16F2N6O/c1-7-3-9-11(21-7)5-10(17)16(15(9)18)25-13(20)6-12(19)22-14-4-8(2)23-24-14/h3-5,20-21H,6H2,1-2H3,(H3,19,22,23,24)/b20-13+
InChIKeyRVLKZIXEKKASQI-DEDYPNTBSA-N
MW346.34 g/mol
LogP3.22
Rot. Bonds4

About (4,6-difluoro-2-methyl-1H-indol-5-yl) 3-amino-3-[(5-methyl-1H-pyrazol-3-yl)imino]propanimidate

(4,6-difluoro-2-methyl-1H-indol-5-yl) 3-amino-3-[(5-methyl-1H-pyrazol-3-yl)imino]propanimidate (PubChem CID 123634821) has the molecular formula C16H16F2N6O and a molecular weight of 346.34 g/mol. Its IUPAC name is (4,6-difluoro-2-methyl-1H-indol-5-yl) 3-amino-3-[(5-methyl-1H-pyrazol-3-yl)imino]propanimidate.

Molecular Properties

Compound Name(4,6-difluoro-2-methyl-1H-indol-5-yl) 3-amino-3-[(5-methyl-1H-pyrazol-3-yl)imino]propanimidate
PubChem CID123634821
Molecular FormulaC16H16F2N6O
Molecular Weight346.34 g/mol
Exact Mass346.14
IUPAC Name(4,6-difluoro-2-methyl-1H-indol-5-yl) 3-amino-3-[(5-methyl-1H-pyrazol-3-yl)imino]propanimidate
SMILES[H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)Oc1c(F)cc2[nH]c(C)cc2c1F
InChIInChI=1S/C16H16F2N6O/c1-7-3-9-11(21-7)5-10(17)16(15(9)18)25-13(20)6-12(19)22-14-4-8(2)23-24-14/h3-5,20-21H,6H2,1-2H3,(H3,19,22,23,24)/b20-13+
InChIKeyRVLKZIXEKKASQI-DEDYPNTBSA-N
XLogP3.22
TPSA115.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.22
H-Bond Donors ≤ 54
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 (4,6-difluoro-2-methyl-1H-indol-5-yl) 3-amino-3-[(5-methyl-1H-pyrazol-3-yl)imino]propanimidate?
The IUPAC name of (4,6-difluoro-2-methyl-1H-indol-5-yl) 3-amino-3-[(5-methyl-1H-pyrazol-3-yl)imino]propanimidate (CID 123634821) is (4,6-difluoro-2-methyl-1H-indol-5-yl) 3-amino-3-[(5-methyl-1H-pyrazol-3-yl)imino]propanimidate.
What is the SMILES notation for (4,6-difluoro-2-methyl-1H-indol-5-yl) 3-amino-3-[(5-methyl-1H-pyrazol-3-yl)imino]propanimidate?
The canonical SMILES for (4,6-difluoro-2-methyl-1H-indol-5-yl) 3-amino-3-[(5-methyl-1H-pyrazol-3-yl)imino]propanimidate is [H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)Oc1c(F)cc2[nH]c(C)cc2c1F.
What is the InChIKey of (4,6-difluoro-2-methyl-1H-indol-5-yl) 3-amino-3-[(5-methyl-1H-pyrazol-3-yl)imino]propanimidate?
The InChIKey is RVLKZIXEKKASQI-DEDYPNTBSA-N. The full InChI is InChI=1S/C16H16F2N6O/c1-7-3-9-11(21-7)5-10(17)16(15(9)18)25-13(20)6-12(19)22-14-4-8(2)23-24-14/h3-5,20-21H,6H2,1-2H3,(H3,19,22,23,24)/b20-13+.
What are the key properties of (4,6-difluoro-2-methyl-1H-indol-5-yl) 3-amino-3-[(5-methyl-1H-pyrazol-3-yl)imino]propanimidate?
(4,6-difluoro-2-methyl-1H-indol-5-yl) 3-amino-3-[(5-methyl-1H-pyrazol-3-yl)imino]propanimidate has a molecular weight of 346.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-difluoro-2-methyl-1H-indol-5-yl) 3-amino-3-[(5-methyl-1H-pyrazol-3-yl)imino]propanimidate is sourced from PubChem (CID 123634821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).