methyl 2-[[(3R)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]amino]-2-oxoacetate

C27H26FN3O3 — CID 59251147

IUPACmethyl 2-[[(3R)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCC(C)(C)[C@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C27H26FN3O3/c1-27(2,17-29-25(32)26(33)34-3)24(18-7-5-4-6-8-18)19-9-14-23-20(15-19)16-30-31(23)22-12-10-21(28)11-13-22/h4-16,24H,17H2,1-3H3,(H,29,32)/t24-/m1/s1
InChIKeyOBYPTZGHICKQDT-XMMPIXPASA-N
MW459.52 g/mol
LogP4.61
Rot. Bonds6

About methyl 2-[[(3R)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]amino]-2-oxoacetate

methyl 2-[[(3R)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]amino]-2-oxoacetate (PubChem CID 59251147) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is methyl 2-[[(3R)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[(3R)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]amino]-2-oxoacetate
PubChem CID59251147
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Namemethyl 2-[[(3R)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCC(C)(C)[C@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C27H26FN3O3/c1-27(2,17-29-25(32)26(33)34-3)24(18-7-5-4-6-8-18)19-9-14-23-20(15-19)16-30-31(23)22-12-10-21(28)11-13-22/h4-16,24H,17H2,1-3H3,(H,29,32)/t24-/m1/s1
InChIKeyOBYPTZGHICKQDT-XMMPIXPASA-N
XLogP4.61
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]amino]-2-oxoacetate?
The IUPAC name of methyl 2-[[(3R)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]amino]-2-oxoacetate (CID 59251147) is methyl 2-[[(3R)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[(3R)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[(3R)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]amino]-2-oxoacetate is COC(=O)C(=O)NCC(C)(C)[C@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of methyl 2-[[(3R)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]amino]-2-oxoacetate?
The InChIKey is OBYPTZGHICKQDT-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-27(2,17-29-25(32)26(33)34-3)24(18-7-5-4-6-8-18)19-9-14-23-20(15-19)16-30-31(23)22-12-10-21(28)11-13-22/h4-16,24H,17H2,1-3H3,(H,29,32)/t24-/m1/s1.
What are the key properties of methyl 2-[[(3R)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]amino]-2-oxoacetate?
methyl 2-[[(3R)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]amino]-2-oxoacetate has a molecular weight of 459.52 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]amino]-2-oxoacetate is sourced from PubChem (CID 59251147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).