methyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate

C21H22F3N5O5 — CID 171557606

IUPACmethyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2C[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]3C2)nc1
InChIInChI=1S/C21H22F3N5O5/c1-20(2)33-14-10-29(18(30)12-5-4-11(6-26-12)19(31)32-3)9-13(17(14)34-20)27-16-8-25-7-15(28-16)21(22,23)24/h4-8,13-14,17H,9-10H2,1-3H3,(H,27,28)/t13-,14-,17+/m0/s1
InChIKeyHUSFEXLHAZRJEA-GRDNDAEWSA-N
MW481.43 g/mol
LogP2.13
Rot. Bonds4

About methyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate

methyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate (PubChem CID 171557606) has the molecular formula C21H22F3N5O5 and a molecular weight of 481.43 g/mol. Its IUPAC name is methyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate
PubChem CID171557606
Molecular FormulaC21H22F3N5O5
Molecular Weight481.43 g/mol
Exact Mass481.16
IUPAC Namemethyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2C[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]3C2)nc1
InChIInChI=1S/C21H22F3N5O5/c1-20(2)33-14-10-29(18(30)12-5-4-11(6-26-12)19(31)32-3)9-13(17(14)34-20)27-16-8-25-7-15(28-16)21(22,23)24/h4-8,13-14,17H,9-10H2,1-3H3,(H,27,28)/t13-,14-,17+/m0/s1
InChIKeyHUSFEXLHAZRJEA-GRDNDAEWSA-N
XLogP2.13
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate with MolForge

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Related Compounds

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CID 71692
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6-[[1-[4-(Hexylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 141523067
6-[[1-[4-(Heptylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 141523069
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CID 89734008
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CID 89734195
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CID 206293
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CID 141523068
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CID 141523085
N-[(1R)-1-phenylpropyl]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate (CID 171557606) is methyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)N2C[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]3C2)nc1.
What is the InChIKey of methyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate?
The InChIKey is HUSFEXLHAZRJEA-GRDNDAEWSA-N. The full InChI is InChI=1S/C21H22F3N5O5/c1-20(2)33-14-10-29(18(30)12-5-4-11(6-26-12)19(31)32-3)9-13(17(14)34-20)27-16-8-25-7-15(28-16)21(22,23)24/h4-8,13-14,17H,9-10H2,1-3H3,(H,27,28)/t13-,14-,17+/m0/s1.
What are the key properties of methyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate?
methyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate has a molecular weight of 481.43 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 171557606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).