methyl 2-[[4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

C28H26F3N3O4 — CID 175834059

IUPACmethyl 2-[[4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCC#Cc1ccc(C(=O)NC2CC3(C2)CC(C(=O)OC)C3)c2c1cnn2Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H26F3N3O4/c1-3-5-18-8-9-22(25(35)33-20-13-27(14-20)11-19(12-27)26(36)37-2)24-23(18)15-32-34(24)16-17-6-4-7-21(10-17)38-28(29,30)31/h4,6-10,15,19-20H,11-14,16H2,1-2H3,(H,33,35)
InChIKeyPOQHWXHTGFYIPH-UHFFFAOYSA-N
MW525.53 g/mol
LogP4.82
Rot. Bonds6

About methyl 2-[[4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

methyl 2-[[4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 175834059) has the molecular formula C28H26F3N3O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is methyl 2-[[4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
PubChem CID175834059
Molecular FormulaC28H26F3N3O4
Molecular Weight525.53 g/mol
Exact Mass525.19
IUPAC Namemethyl 2-[[4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCC#Cc1ccc(C(=O)NC2CC3(C2)CC(C(=O)OC)C3)c2c1cnn2Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H26F3N3O4/c1-3-5-18-8-9-22(25(35)33-20-13-27(14-20)11-19(12-27)26(36)37-2)24-23(18)15-32-34(24)16-17-6-4-7-21(10-17)38-28(29,30)31/h4,6-10,15,19-20H,11-14,16H2,1-2H3,(H,33,35)
InChIKeyPOQHWXHTGFYIPH-UHFFFAOYSA-N
XLogP4.82
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of methyl 2-[[4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 175834059) is methyl 2-[[4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for methyl 2-[[4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for methyl 2-[[4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is CC#Cc1ccc(C(=O)NC2CC3(C2)CC(C(=O)OC)C3)c2c1cnn2Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl 2-[[4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The InChIKey is POQHWXHTGFYIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4/c1-3-5-18-8-9-22(25(35)33-20-13-27(14-20)11-19(12-27)26(36)37-2)24-23(18)15-32-34(24)16-17-6-4-7-21(10-17)38-28(29,30)31/h4,6-10,15,19-20H,11-14,16H2,1-2H3,(H,33,35).
What are the key properties of methyl 2-[[4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
methyl 2-[[4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 525.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-prop-1-ynyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 175834059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).