benzyl 2-[[2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetate

C30H31FN4O4 — CID 66951656

IUPACbenzyl 2-[[2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetate
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C30H31FN4O4/c1-30(2,3)27(29(38)32-17-25(36)39-19-21-9-5-4-6-10-21)33-28(37)26-23-11-7-8-12-24(23)35(34-26)18-20-13-15-22(31)16-14-20/h4-16,27H,17-19H2,1-3H3,(H,32,38)(H,33,37)
InChIKeyMKDCUZMXVCYCDM-UHFFFAOYSA-N
MW530.60 g/mol
LogP4.23
Rot. Bonds9

About benzyl 2-[[2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetate

benzyl 2-[[2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetate (PubChem CID 66951656) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is benzyl 2-[[2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetate
PubChem CID66951656
Molecular FormulaC30H31FN4O4
Molecular Weight530.60 g/mol
Exact Mass530.23
IUPAC Namebenzyl 2-[[2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetate
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C30H31FN4O4/c1-30(2,3)27(29(38)32-17-25(36)39-19-21-9-5-4-6-10-21)33-28(37)26-23-11-7-8-12-24(23)35(34-26)18-20-13-15-22(31)16-14-20/h4-16,27H,17-19H2,1-3H3,(H,32,38)(H,33,37)
InChIKeyMKDCUZMXVCYCDM-UHFFFAOYSA-N
XLogP4.23
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetate (CID 66951656) is benzyl 2-[[2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetate is CC(C)(C)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetate?
The InChIKey is MKDCUZMXVCYCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O4/c1-30(2,3)27(29(38)32-17-25(36)39-19-21-9-5-4-6-10-21)33-28(37)26-23-11-7-8-12-24(23)35(34-26)18-20-13-15-22(31)16-14-20/h4-16,27H,17-19H2,1-3H3,(H,32,38)(H,33,37).
What are the key properties of benzyl 2-[[2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetate?
benzyl 2-[[2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetate has a molecular weight of 530.60 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetate is sourced from PubChem (CID 66951656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).