methyl 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]propanoate

C25H25ClF3N3O3 — CID 71223582

IUPACmethyl 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]propanoate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1nn(C(C)C(=O)OC)c2cccc(Cl)c12)C(=O)C1CC1
InChIInChI=1S/C25H25ClF3N3O3/c1-4-31(23(33)15-8-9-15)13-16-12-17(25(27,28)29)10-11-18(16)22-21-19(26)6-5-7-20(21)32(30-22)14(2)24(34)35-3/h5-7,10-12,14-15H,4,8-9,13H2,1-3H3
InChIKeyOSQFWUCVDPAOQJ-UHFFFAOYSA-N
MW507.94 g/mol
LogP5.87
Rot. Bonds7

About methyl 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]propanoate

methyl 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]propanoate (PubChem CID 71223582) has the molecular formula C25H25ClF3N3O3 and a molecular weight of 507.94 g/mol. Its IUPAC name is methyl 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]propanoate
PubChem CID71223582
Molecular FormulaC25H25ClF3N3O3
Molecular Weight507.94 g/mol
Exact Mass507.15
IUPAC Namemethyl 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]propanoate
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1nn(C(C)C(=O)OC)c2cccc(Cl)c12)C(=O)C1CC1
InChIInChI=1S/C25H25ClF3N3O3/c1-4-31(23(33)15-8-9-15)13-16-12-17(25(27,28)29)10-11-18(16)22-21-19(26)6-5-7-20(21)32(30-22)14(2)24(34)35-3/h5-7,10-12,14-15H,4,8-9,13H2,1-3H3
InChIKeyOSQFWUCVDPAOQJ-UHFFFAOYSA-N
XLogP5.87
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.94
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]propanoate?
The IUPAC name of methyl 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]propanoate (CID 71223582) is methyl 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]propanoate is CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(C(C)C(=O)OC)c2cccc(Cl)c12)C(=O)C1CC1.
What is the InChIKey of methyl 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]propanoate?
The InChIKey is OSQFWUCVDPAOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3O3/c1-4-31(23(33)15-8-9-15)13-16-12-17(25(27,28)29)10-11-18(16)22-21-19(26)6-5-7-20(21)32(30-22)14(2)24(34)35-3/h5-7,10-12,14-15H,4,8-9,13H2,1-3H3.
What are the key properties of methyl 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]propanoate?
methyl 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]propanoate has a molecular weight of 507.94 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]indazol-1-yl]propanoate is sourced from PubChem (CID 71223582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).