ethyl 2-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indazol-1-yl]methyl]cyclopropane-1-carboxylate

C26H29F3N4O4 — CID 58429193

IUPACethyl 2-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indazol-1-yl]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1Cn1ncc2cc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)ccc21
InChIInChI=1S/C26H29F3N4O4/c1-3-36-24(35)19-11-18(19)14-33-20-7-6-16(9-17(20)12-30-33)10-21(34)22-23(26(27,28)29)31-25(37-22)32-8-4-5-15(2)13-32/h6-7,9,12,15,18-19H,3-5,8,10-11,13-14H2,1-2H3
InChIKeyTYHGUTUUKBKNOQ-UHFFFAOYSA-N
MW518.54 g/mol
LogP4.90
Rot. Bonds8

About ethyl 2-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indazol-1-yl]methyl]cyclopropane-1-carboxylate

ethyl 2-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indazol-1-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 58429193) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is ethyl 2-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indazol-1-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indazol-1-yl]methyl]cyclopropane-1-carboxylate
PubChem CID58429193
Molecular FormulaC26H29F3N4O4
Molecular Weight518.54 g/mol
Exact Mass518.21
IUPAC Nameethyl 2-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indazol-1-yl]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1Cn1ncc2cc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)ccc21
InChIInChI=1S/C26H29F3N4O4/c1-3-36-24(35)19-11-18(19)14-33-20-7-6-16(9-17(20)12-30-33)10-21(34)22-23(26(27,28)29)31-25(37-22)32-8-4-5-15(2)13-32/h6-7,9,12,15,18-19H,3-5,8,10-11,13-14H2,1-2H3
InChIKeyTYHGUTUUKBKNOQ-UHFFFAOYSA-N
XLogP4.90
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indazol-1-yl]methyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indazol-1-yl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indazol-1-yl]methyl]cyclopropane-1-carboxylate (CID 58429193) is ethyl 2-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indazol-1-yl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indazol-1-yl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indazol-1-yl]methyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1Cn1ncc2cc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)ccc21.
What is the InChIKey of ethyl 2-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indazol-1-yl]methyl]cyclopropane-1-carboxylate?
The InChIKey is TYHGUTUUKBKNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-3-36-24(35)19-11-18(19)14-33-20-7-6-16(9-17(20)12-30-33)10-21(34)22-23(26(27,28)29)31-25(37-22)32-8-4-5-15(2)13-32/h6-7,9,12,15,18-19H,3-5,8,10-11,13-14H2,1-2H3.
What are the key properties of ethyl 2-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indazol-1-yl]methyl]cyclopropane-1-carboxylate?
ethyl 2-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indazol-1-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 518.54 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indazol-1-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 58429193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).