3-[methyl(propan-2-yl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid

C40H43F3N10O6 — CID 159466785

IUPAC3-[methyl(propan-2-yl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(NC(=O)OC(C)(C)C)nc1.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C23H27N5O4.C17H16F3N5O2/c1-13(2)28(6)20-19(25-16-9-7-14(21(29)30)11-17(16)26-20)15-8-10-18(24-12-15)27-22(31)32-23(3,4)5;1-8(2)25(3)15-13(10-7-21-24-14(10)17(18,19)20)22-11-5-4-9(16(26)27)6-12(11)23-15/h7-13H,1-6H3,(H,29,30)(H,24,27,31);4-8H,1-3H3,(H,21,24)(H,26,27)
InChIKeyLVHBIABGAQSPML-UHFFFAOYSA-N
MW816.84 g/mol
LogP8.16
Rot. Bonds9

About 3-[methyl(propan-2-yl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid

3-[methyl(propan-2-yl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid (PubChem CID 159466785) has the molecular formula C40H43F3N10O6 and a molecular weight of 816.84 g/mol. Its IUPAC name is 3-[methyl(propan-2-yl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(propan-2-yl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid
PubChem CID159466785
Molecular FormulaC40H43F3N10O6
Molecular Weight816.84 g/mol
Exact Mass816.33
IUPAC Name3-[methyl(propan-2-yl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(NC(=O)OC(C)(C)C)nc1.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C23H27N5O4.C17H16F3N5O2/c1-13(2)28(6)20-19(25-16-9-7-14(21(29)30)11-17(16)26-20)15-8-10-18(24-12-15)27-22(31)32-23(3,4)5;1-8(2)25(3)15-13(10-7-21-24-14(10)17(18,19)20)22-11-5-4-9(16(26)27)6-12(11)23-15/h7-13H,1-6H3,(H,29,30)(H,24,27,31);4-8H,1-3H3,(H,21,24)(H,26,27)
InChIKeyLVHBIABGAQSPML-UHFFFAOYSA-N
XLogP8.16
TPSA212.54 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.84
LogP ≤ 58.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-[methyl(propan-2-yl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid with MolForge

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Related Compounds

2-(1H-indazol-5-yl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991659
3-(isopropyl(methyl)amino)-2-(3-(trifluoromethyl)-1H-pyrazol-4-yl)quinoxaline-6-carboxylic acid
CID 50991940
3-(isopropyl(methyl)amino)-2-(1H-pyrazol-4-yl)quinoxaline-6-carboxylic acid
CID 60198333
2-(6-(Tert-butoxycarbonylamino)pyridin-3-yl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 60198400
2-(1H-indazol-5-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid
CID 60198472
(S)-2-(1H-indazol-5-yl)-3-(2-methyl-4-(pyridin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 60198535
(S)-2-(1H-indazol-5-yl)-3-(methyl(1-phenylethyl)amino)quinoxaline-6-carboxylic acid
CID 60198537
2-(1H-indazol-6-yl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 67042371
3-(6-fluoro-1,2,3,4-tetrahydroquinolin-1-yl)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid
CID 68193979
3-(cyclopropyl(methyl)amino)-2-(1H-indazol-5-yl)quinoxaline-6-carboxylic acid
CID 70664725
3-[methyl(propan-2-yl)amino]-2-(1-methyl-1H-pyrazol-4-yl)quinoxaline-6-carboxylic acid
CID 70664826
3-[methyl(propan-2-yl)amino]-2-(1-phenyl-1H-pyrazol-4-yl)quinoxaline-6-carboxylic acid
CID 70664981

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(propan-2-yl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 3-[methyl(propan-2-yl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid (CID 159466785) is 3-[methyl(propan-2-yl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[methyl(propan-2-yl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[methyl(propan-2-yl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(NC(=O)OC(C)(C)C)nc1.CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cn[nH]c1C(F)(F)F.
What is the InChIKey of 3-[methyl(propan-2-yl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid?
The InChIKey is LVHBIABGAQSPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4.C17H16F3N5O2/c1-13(2)28(6)20-19(25-16-9-7-14(21(29)30)11-17(16)26-20)15-8-10-18(24-12-15)27-22(31)32-23(3,4)5;1-8(2)25(3)15-13(10-7-21-24-14(10)17(18,19)20)22-11-5-4-9(16(26)27)6-12(11)23-15/h7-13H,1-6H3,(H,29,30)(H,24,27,31);4-8H,1-3H3,(H,21,24)(H,26,27).
What are the key properties of 3-[methyl(propan-2-yl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid?
3-[methyl(propan-2-yl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid has a molecular weight of 816.84 g/mol, XLogP of 8.16, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(propan-2-yl)amino]-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]quinoxaline-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 159466785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).