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

C28H32F3N7O6S — CID 67057188

IUPACmethyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cc(C(=O)OC)cnc2OCCN2CCN(C)CC2)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OC
InChIInChI=1S/C28H32F3N7O6S/c1-5-32-27(41)36-22-21(26(40)43-4)20(24-35-19(15-45-24)28(29,30)31)18(14-33-22)17-12-16(25(39)42-3)13-34-23(17)44-11-10-38-8-6-37(2)7-9-38/h12-15H,5-11H2,1-4H3,(H2,32,33,36,41)
InChIKeyQWRQUZJKBFUUPO-UHFFFAOYSA-N
MW651.67 g/mol
LogP3.63
Rot. Bonds10

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

methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (PubChem CID 67057188) has the molecular formula C28H32F3N7O6S and a molecular weight of 651.67 g/mol. Its IUPAC name is methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
PubChem CID67057188
Molecular FormulaC28H32F3N7O6S
Molecular Weight651.67 g/mol
Exact Mass651.21
IUPAC Namemethyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1ncc(-c2cc(C(=O)OC)cnc2OCCN2CCN(C)CC2)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OC
InChIInChI=1S/C28H32F3N7O6S/c1-5-32-27(41)36-22-21(26(40)43-4)20(24-35-19(15-45-24)28(29,30)31)18(14-33-22)17-12-16(25(39)42-3)13-34-23(17)44-11-10-38-8-6-37(2)7-9-38/h12-15H,5-11H2,1-4H3,(H2,32,33,36,41)
InChIKeyQWRQUZJKBFUUPO-UHFFFAOYSA-N
XLogP3.63
TPSA148.11 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.67
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]-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-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate (CID 67057188) is methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]-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-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is CCNC(=O)Nc1ncc(-c2cc(C(=O)OC)cnc2OCCN2CCN(C)CC2)c(-c2nc(C(F)(F)F)cs2)c1C(=O)OC.
What is the InChIKey of methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
The InChIKey is QWRQUZJKBFUUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O6S/c1-5-32-27(41)36-22-21(26(40)43-4)20(24-35-19(15-45-24)28(29,30)31)18(14-33-22)17-12-16(25(39)42-3)13-34-23(17)44-11-10-38-8-6-37(2)7-9-38/h12-15H,5-11H2,1-4H3,(H2,32,33,36,41).
What are the key properties of methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate?
methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate has a molecular weight of 651.67 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67057188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).