3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

C22H21F3N8O2 — CID 163229551

IUPAC3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESCn1nnc2c(C(=O)N[C@@H]3CCC[C@H](Nc4cc(C(F)(F)F)nc5ccccc45)C3)ncn2c1=O
InChIInChI=1S/C22H21F3N8O2/c1-32-21(35)33-11-26-18(19(33)30-31-32)20(34)28-13-6-4-5-12(9-13)27-16-10-17(22(23,24)25)29-15-8-3-2-7-14(15)16/h2-3,7-8,10-13H,4-6,9H2,1H3,(H,27,29)(H,28,34)/t12-,13+/m0/s1
InChIKeyABZSWIJEUBUXFH-QWHCGFSZSA-N
MW486.46 g/mol
LogP2.54
Rot. Bonds4

About 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (PubChem CID 163229551) has the molecular formula C22H21F3N8O2 and a molecular weight of 486.46 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
PubChem CID163229551
Molecular FormulaC22H21F3N8O2
Molecular Weight486.46 g/mol
Exact Mass486.17
IUPAC Name3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESCn1nnc2c(C(=O)N[C@@H]3CCC[C@H](Nc4cc(C(F)(F)F)nc5ccccc45)C3)ncn2c1=O
InChIInChI=1S/C22H21F3N8O2/c1-32-21(35)33-11-26-18(19(33)30-31-32)20(34)28-13-6-4-5-12(9-13)27-16-10-17(22(23,24)25)29-15-8-3-2-7-14(15)16/h2-3,7-8,10-13H,4-6,9H2,1H3,(H,27,29)(H,28,34)/t12-,13+/m0/s1
InChIKeyABZSWIJEUBUXFH-QWHCGFSZSA-N
XLogP2.54
TPSA119.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide with MolForge

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Related Compounds

3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]quinazoline-7-carboxamide
CID 163229161
2-(dimethylamino)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163229648
5-bromo-2-methylsulfanyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrimidine-4-carboxamide
CID 163229265
N-[4-[[2-(2-fluoropropan-2-yl)-6-methylquinolin-4-yl]amino]cyclohexyl]-N,3-dimethyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 167099361
N-[3,5-bis(trifluoromethyl)cyclohexyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 166960834
3,4-dichloro-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,2-thiazole-5-carboxamide
CID 163229545
6-methyl-N-[(1R)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 170249189
N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
CID 163228892
2-benzyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 163228978
1-(4-chlorophenyl)-5-methyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-4-carboxamide
CID 163229845
2-(methylamino)-N-[(1R,3S)-3-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
CID 163229761
N-[3-[2-oxo-2-[[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]amino]ethyl]phenyl]benzamide
CID 163229649

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (CID 163229551) is 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is Cn1nnc2c(C(=O)N[C@@H]3CCC[C@H](Nc4cc(C(F)(F)F)nc5ccccc45)C3)ncn2c1=O.
What is the InChIKey of 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The InChIKey is ABZSWIJEUBUXFH-QWHCGFSZSA-N. The full InChI is InChI=1S/C22H21F3N8O2/c1-32-21(35)33-11-26-18(19(33)30-31-32)20(34)28-13-6-4-5-12(9-13)27-16-10-17(22(23,24)25)29-15-8-3-2-7-14(15)16/h2-3,7-8,10-13H,4-6,9H2,1H3,(H,27,29)(H,28,34)/t12-,13+/m0/s1.
What are the key properties of 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide has a molecular weight of 486.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is sourced from PubChem (CID 163229551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).