methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyridine-2-carboxylate

C19H21F3N4O6 — CID 169137034

IUPACmethyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccn(C)n2)c(C(F)(F)F)cc1N(C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H21F3N4O6/c1-18(2,3)32-17(29)26(16(28)31-6)12-9-10(19(20,21)22)13(11-7-8-25(4)24-11)23-14(12)15(27)30-5/h7-9H,1-6H3
InChIKeyARBKEGSKAIEFRT-UHFFFAOYSA-N
MW458.39 g/mol
LogP3.80
Rot. Bonds3

About methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyridine-2-carboxylate

methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 169137034) has the molecular formula C19H21F3N4O6 and a molecular weight of 458.39 g/mol. Its IUPAC name is methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID169137034
Molecular FormulaC19H21F3N4O6
Molecular Weight458.39 g/mol
Exact Mass458.14
IUPAC Namemethyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccn(C)n2)c(C(F)(F)F)cc1N(C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H21F3N4O6/c1-18(2,3)32-17(29)26(16(28)31-6)12-9-10(19(20,21)22)13(11-7-8-25(4)24-11)23-14(12)15(27)30-5/h7-9H,1-6H3
InChIKeyARBKEGSKAIEFRT-UHFFFAOYSA-N
XLogP3.80
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-pent-4-enoyl-5-(trifluoromethyl)pyridine-2-carboxylate
CID 169136573
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-prop-2-enylphenoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 162772708
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-iodo-1-methylcyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 172558809
methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate
CID 162365238
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate
CID 163377274
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)-6-(1,1,1-trifluoro-2-trimethylsilyloxyhex-5-en-2-yl)pyridine-2-carboxylate
CID 169136842
tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172820639
dimethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylpyridine-2,3-dicarboxylate
CID 118411497
methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate
CID 118125606
3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride
CID 118392804
methyl 6-(5-fluoro-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate
CID 130471259
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxybenzoate
CID 71006903

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyridine-2-carboxylate (CID 169137034) is methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1nc(-c2ccn(C)n2)c(C(F)(F)F)cc1N(C(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is ARBKEGSKAIEFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O6/c1-18(2,3)32-17(29)26(16(28)31-6)12-9-10(19(20,21)22)13(11-7-8-25(4)24-11)23-14(12)15(27)30-5/h7-9H,1-6H3.
What are the key properties of methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyridine-2-carboxylate?
methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 458.39 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 169137034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).