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

C18H21F2N9O — CID 90308777

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-(difluoromethyl)indazol-6-yl]amino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2cn(C(F)F)nc2c1
InChIInChI=1S/C18H21F2N9O/c19-17(20)29-8-9-5-6-10(7-13(9)28-29)23-16-14(15(22)30)26-27-18(25-16)24-12-4-2-1-3-11(12)21/h5-8,11-12,17H,1-4,21H2,(H2,22,30)(H2,23,24,25,27)/t11-,12+/m0/s1
InChIKeyQHZNYXMPJXZRGL-NWDGAFQWSA-N
MW417.42 g/mol
LogP2.14
Rot. Bonds6

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

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-(difluoromethyl)indazol-6-yl]amino]-1,2,4-triazine-6-carboxamide (PubChem CID 90308777) has the molecular formula C18H21F2N9O and a molecular weight of 417.42 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-(difluoromethyl)indazol-6-yl]amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-(difluoromethyl)indazol-6-yl]amino]-1,2,4-triazine-6-carboxamide
PubChem CID90308777
Molecular FormulaC18H21F2N9O
Molecular Weight417.42 g/mol
Exact Mass417.18
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-(difluoromethyl)indazol-6-yl]amino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2cn(C(F)F)nc2c1
InChIInChI=1S/C18H21F2N9O/c19-17(20)29-8-9-5-6-10(7-13(9)28-29)23-16-14(15(22)30)26-27-18(25-16)24-12-4-2-1-3-11(12)21/h5-8,11-12,17H,1-4,21H2,(H2,22,30)(H2,23,24,25,27)/t11-,12+/m0/s1
InChIKeyQHZNYXMPJXZRGL-NWDGAFQWSA-N
XLogP2.14
TPSA149.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-(difluoromethyl)indazol-6-yl]amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-(difluoromethyl)indazol-6-yl]amino]-1,2,4-triazine-6-carboxamide (CID 90308777) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-(difluoromethyl)indazol-6-yl]amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-(difluoromethyl)indazol-6-yl]amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-(difluoromethyl)indazol-6-yl]amino]-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2cn(C(F)F)nc2c1.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-(difluoromethyl)indazol-6-yl]amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is QHZNYXMPJXZRGL-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H21F2N9O/c19-17(20)29-8-9-5-6-10(7-13(9)28-29)23-16-14(15(22)30)26-27-18(25-16)24-12-4-2-1-3-11(12)21/h5-8,11-12,17H,1-4,21H2,(H2,22,30)(H2,23,24,25,27)/t11-,12+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-(difluoromethyl)indazol-6-yl]amino]-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-(difluoromethyl)indazol-6-yl]amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 417.42 g/mol, XLogP of 2.14, 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-[[2-(difluoromethyl)indazol-6-yl]amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 90308777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).