methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate

C27H28F3N5O7S — CID 67057653

IUPACmethyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cc(C(=O)OC)cnc2OCC2CCOCC2)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OC
InChIInChI=1S/C27H28F3N5O7S/c1-4-31-26(38)35-21-20(25(37)40-3)19(23-34-18(13-43-23)27(28,29)30)17(11-32-21)16-9-15(24(36)39-2)10-33-22(16)42-12-14-5-7-41-8-6-14/h9-11,13-14H,4-8,12H2,1-3H3,(H2,31,32,35,38)
InChIKeyKRTGZGNDDHCHTL-UHFFFAOYSA-N
MW623.61 g/mol
LogP4.81
Rot. Bonds9

About methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate

methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (PubChem CID 67057653) has the molecular formula C27H28F3N5O7S and a molecular weight of 623.61 g/mol. Its IUPAC name is methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
PubChem CID67057653
Molecular FormulaC27H28F3N5O7S
Molecular Weight623.61 g/mol
Exact Mass623.17
IUPAC Namemethyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cc(C(=O)OC)cnc2OCC2CCOCC2)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OC
InChIInChI=1S/C27H28F3N5O7S/c1-4-31-26(38)35-21-20(25(37)40-3)19(23-34-18(13-43-23)27(28,29)30)17(11-32-21)16-9-15(24(36)39-2)10-33-22(16)42-12-14-5-7-41-8-6-14/h9-11,13-14H,4-8,12H2,1-3H3,(H2,31,32,35,38)
InChIKeyKRTGZGNDDHCHTL-UHFFFAOYSA-N
XLogP4.81
TPSA150.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.61
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (CID 67057653) is methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is CCNC(=O)Nc1ncc(-c2cc(C(=O)OC)cnc2OCC2CCOCC2)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OC.
What is the InChIKey of methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The InChIKey is KRTGZGNDDHCHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O7S/c1-4-31-26(38)35-21-20(25(37)40-3)19(23-34-18(13-43-23)27(28,29)30)17(11-32-21)16-9-15(24(36)39-2)10-33-22(16)42-12-14-5-7-41-8-6-14/h9-11,13-14H,4-8,12H2,1-3H3,(H2,31,32,35,38).
What are the key properties of methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate has a molecular weight of 623.61 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67057653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).