tert-butyl 2-[[2-[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]acetyl]amino]acetate

C23H26FN7O4 — CID 68943947

IUPACtert-butyl 2-[[2-[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]acetyl]amino]acetate
SMILESCc1cc(-c2nnn(CC(=O)NCC(=O)OC(C)(C)C)n2)cc(C(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C23H26FN7O4/c1-14-9-16(10-18(27-14)22(34)26-11-15-5-7-17(24)8-6-15)21-28-30-31(29-21)13-19(32)25-12-20(33)35-23(2,3)4/h5-10H,11-13H2,1-4H3,(H,25,32)(H,26,34)
InChIKeyZGMOMFLIQQDOMR-UHFFFAOYSA-N
MW483.50 g/mol
LogP1.57
Rot. Bonds8

About tert-butyl 2-[[2-[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]acetyl]amino]acetate

tert-butyl 2-[[2-[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]acetyl]amino]acetate (PubChem CID 68943947) has the molecular formula C23H26FN7O4 and a molecular weight of 483.50 g/mol. Its IUPAC name is tert-butyl 2-[[2-[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]acetyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]acetyl]amino]acetate
PubChem CID68943947
Molecular FormulaC23H26FN7O4
Molecular Weight483.50 g/mol
Exact Mass483.20
IUPAC Nametert-butyl 2-[[2-[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]acetyl]amino]acetate
SMILESCc1cc(-c2nnn(CC(=O)NCC(=O)OC(C)(C)C)n2)cc(C(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C23H26FN7O4/c1-14-9-16(10-18(27-14)22(34)26-11-15-5-7-17(24)8-6-15)21-28-30-31(29-21)13-19(32)25-12-20(33)35-23(2,3)4/h5-10H,11-13H2,1-4H3,(H,25,32)(H,26,34)
InChIKeyZGMOMFLIQQDOMR-UHFFFAOYSA-N
XLogP1.57
TPSA140.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]acetyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]acetyl]amino]acetate (CID 68943947) is tert-butyl 2-[[2-[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]acetyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]acetyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]acetyl]amino]acetate is Cc1cc(-c2nnn(CC(=O)NCC(=O)OC(C)(C)C)n2)cc(C(=O)NCc2ccc(F)cc2)n1.
What is the InChIKey of tert-butyl 2-[[2-[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]acetyl]amino]acetate?
The InChIKey is ZGMOMFLIQQDOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O4/c1-14-9-16(10-18(27-14)22(34)26-11-15-5-7-17(24)8-6-15)21-28-30-31(29-21)13-19(32)25-12-20(33)35-23(2,3)4/h5-10H,11-13H2,1-4H3,(H,25,32)(H,26,34).
What are the key properties of tert-butyl 2-[[2-[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]acetyl]amino]acetate?
tert-butyl 2-[[2-[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]acetyl]amino]acetate has a molecular weight of 483.50 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[5-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]acetyl]amino]acetate is sourced from PubChem (CID 68943947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).