3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide

C20H24F3N9O — CID 90308778

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide
SMILESCc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)cc2cn(CC(F)(F)F)nc12
InChIInChI=1S/C20H24F3N9O/c1-10-6-12(7-11-8-32(31-15(10)11)9-20(21,22)23)26-18-16(17(25)33)29-30-19(28-18)27-14-5-3-2-4-13(14)24/h6-8,13-14H,2-5,9,24H2,1H3,(H2,25,33)(H2,26,27,28,30)/t13-,14+/m0/s1
InChIKeyDEKTXPBQWZCOIH-UONOGXRCSA-N
MW463.47 g/mol
LogP2.62
Rot. Bonds6

About 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide (PubChem CID 90308778) has the molecular formula C20H24F3N9O and a molecular weight of 463.47 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide
PubChem CID90308778
Molecular FormulaC20H24F3N9O
Molecular Weight463.47 g/mol
Exact Mass463.21
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide
SMILESCc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)cc2cn(CC(F)(F)F)nc12
InChIInChI=1S/C20H24F3N9O/c1-10-6-12(7-11-8-32(31-15(10)11)9-20(21,22)23)26-18-16(17(25)33)29-30-19(28-18)27-14-5-3-2-4-13(14)24/h6-8,13-14H,2-5,9,24H2,1H3,(H2,25,33)(H2,26,27,28,30)/t13-,14+/m0/s1
InChIKeyDEKTXPBQWZCOIH-UONOGXRCSA-N
XLogP2.62
TPSA149.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide (CID 90308778) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide is Cc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)cc2cn(CC(F)(F)F)nc12.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is DEKTXPBQWZCOIH-UONOGXRCSA-N. The full InChI is InChI=1S/C20H24F3N9O/c1-10-6-12(7-11-8-32(31-15(10)11)9-20(21,22)23)26-18-16(17(25)33)29-30-19(28-18)27-14-5-3-2-4-13(14)24/h6-8,13-14H,2-5,9,24H2,1H3,(H2,25,33)(H2,26,27,28,30)/t13-,14+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 463.47 g/mol, XLogP of 2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[7-methyl-2-(2,2,2-trifluoroethyl)indazol-5-yl]amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 90308778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).