2-aminoacetonitrile;6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylic acid;4-[6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]-4-oxobutanenitrile

C43H31F6N13O3 — CID 159367207

IUPAC2-aminoacetonitrile;6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylic acid;4-[6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]-4-oxobutanenitrile
SMILESN#CCCC(=O)c1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc(N)n1.N#CCN.Nc1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc(C(=O)O)n1
InChIInChI=1S/C22H15F3N6O.C19H12F3N5O2.C2H4N2/c23-22(24,25)19-4-1-5-21(30-19)31-17-10-13(6-7-14(17)12-28-31)15-9-16(29-20(27)11-15)18(32)3-2-8-26;20-19(21,22)15-2-1-3-17(26-15)27-14-7-10(4-5-11(14)9-24-27)12-6-13(18(28)29)25-16(23)8-12;3-1-2-4/h1,4-7,9-12H,2-3H2,(H2,27,29);1-9H,(H2,23,25)(H,28,29);1,3H2
InChIKeyLJGYJVZDRPMFSN-UHFFFAOYSA-N
MW891.80 g/mol
LogP7.82
Rot. Bonds8

About 2-aminoacetonitrile;6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylic acid;4-[6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]-4-oxobutanenitrile

2-aminoacetonitrile;6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylic acid;4-[6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]-4-oxobutanenitrile (PubChem CID 159367207) has the molecular formula C43H31F6N13O3 and a molecular weight of 891.80 g/mol. Its IUPAC name is 2-aminoacetonitrile;6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylic acid;4-[6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]-4-oxobutanenitrile.

Molecular Properties

Compound Name2-aminoacetonitrile;6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylic acid;4-[6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]-4-oxobutanenitrile
PubChem CID159367207
Molecular FormulaC43H31F6N13O3
Molecular Weight891.80 g/mol
Exact Mass891.26
IUPAC Name2-aminoacetonitrile;6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylic acid;4-[6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]-4-oxobutanenitrile
SMILESN#CCCC(=O)c1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc(N)n1.N#CCN.Nc1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc(C(=O)O)n1
InChIInChI=1S/C22H15F3N6O.C19H12F3N5O2.C2H4N2/c23-22(24,25)19-4-1-5-21(30-19)31-17-10-13(6-7-14(17)12-28-31)15-9-16(29-20(27)11-15)18(32)3-2-8-26;20-19(21,22)15-2-1-3-17(26-15)27-14-7-10(4-5-11(14)9-24-27)12-6-13(18(28)29)25-16(23)8-12;3-1-2-4/h1,4-7,9-12H,2-3H2,(H2,27,29);1-9H,(H2,23,25)(H,28,29);1,3H2
InChIKeyLJGYJVZDRPMFSN-UHFFFAOYSA-N
XLogP7.82
TPSA267.21 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.80
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-aminoacetonitrile;6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylic acid;4-[6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]-4-oxobutanenitrile with MolForge

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Related Compounds

US10246456, Example 85
CID 118664311
US10246456, Example 213
CID 118663561
US10246456, Example 30
CID 118664727
US10577367, Example 472
CID 118664101
Methyl 6-amino-4-[1-[6-(trifluoromethyl)pyridin-2-yl]indazol-6-yl]pyridine-2-carboxylate
CID 118663886
4-[6-(4-Cyanopiperidin-1-yl)pyridin-3-yl]-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-6-carboxylic acid
CID 126741734
Methyl 6-methyl-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate
CID 130231627
6-(5-Amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxamide;6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylic acid
CID 157370684
6-Amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylic acid;methyl 6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylate
CID 158000261
[6-[6-(1-Aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-[6-(1-aminoethyl)-2-pyridinyl]-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
CID 158206882
[6-(5-Amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazol-4-yl]methanol;methyl 6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylate
CID 158272621
6-(5-amino-3-pyridinyl)-N-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxamide;6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylic acid
CID 158301776

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetonitrile;6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylic acid;4-[6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]-4-oxobutanenitrile?
The IUPAC name of 2-aminoacetonitrile;6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylic acid;4-[6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]-4-oxobutanenitrile (CID 159367207) is 2-aminoacetonitrile;6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylic acid;4-[6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]-4-oxobutanenitrile.
What is the SMILES notation for 2-aminoacetonitrile;6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylic acid;4-[6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]-4-oxobutanenitrile?
The canonical SMILES for 2-aminoacetonitrile;6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylic acid;4-[6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]-4-oxobutanenitrile is N#CCCC(=O)c1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc(N)n1.N#CCN.Nc1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc(C(=O)O)n1.
What is the InChIKey of 2-aminoacetonitrile;6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylic acid;4-[6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]-4-oxobutanenitrile?
The InChIKey is LJGYJVZDRPMFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6O.C19H12F3N5O2.C2H4N2/c23-22(24,25)19-4-1-5-21(30-19)31-17-10-13(6-7-14(17)12-28-31)15-9-16(29-20(27)11-15)18(32)3-2-8-26;20-19(21,22)15-2-1-3-17(26-15)27-14-7-10(4-5-11(14)9-24-27)12-6-13(18(28)29)25-16(23)8-12;3-1-2-4/h1,4-7,9-12H,2-3H2,(H2,27,29);1-9H,(H2,23,25)(H,28,29);1,3H2.
What are the key properties of 2-aminoacetonitrile;6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylic acid;4-[6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]-4-oxobutanenitrile?
2-aminoacetonitrile;6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylic acid;4-[6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]-4-oxobutanenitrile has a molecular weight of 891.80 g/mol, XLogP of 7.82, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetonitrile;6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carboxylic acid;4-[6-amino-4-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]-4-oxobutanenitrile is sourced from PubChem (CID 159367207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).