tert-butyl 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C30H33FN6O3S — CID 86727188

IUPACtert-butyl 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1nnc(-c3c(F)cc(-c4cn[nH]c4)cc3OCc3ccccc3)s1)C2
InChIInChI=1S/C30H33FN6O3S/c1-29(2,3)40-28(38)36-11-9-30(10-12-36)18-37(19-30)27-35-34-26(41-27)25-23(31)13-21(22-15-32-33-16-22)14-24(25)39-17-20-7-5-4-6-8-20/h4-8,13-16H,9-12,17-19H2,1-3H3,(H,32,33)
InChIKeySEGROHTVIXPGSM-UHFFFAOYSA-N
MW576.70 g/mol
LogP6.15
Rot. Bonds6

About tert-butyl 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 86727188) has the molecular formula C30H33FN6O3S and a molecular weight of 576.70 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID86727188
Molecular FormulaC30H33FN6O3S
Molecular Weight576.70 g/mol
Exact Mass576.23
IUPAC Nametert-butyl 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1nnc(-c3c(F)cc(-c4cn[nH]c4)cc3OCc3ccccc3)s1)C2
InChIInChI=1S/C30H33FN6O3S/c1-29(2,3)40-28(38)36-11-9-30(10-12-36)18-37(19-30)27-35-34-26(41-27)25-23(31)13-21(22-15-32-33-16-22)14-24(25)39-17-20-7-5-4-6-8-20/h4-8,13-16H,9-12,17-19H2,1-3H3,(H,32,33)
InChIKeySEGROHTVIXPGSM-UHFFFAOYSA-N
XLogP6.15
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 86727188) is tert-butyl 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1nnc(-c3c(F)cc(-c4cn[nH]c4)cc3OCc3ccccc3)s1)C2.
What is the InChIKey of tert-butyl 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is SEGROHTVIXPGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O3S/c1-29(2,3)40-28(38)36-11-9-30(10-12-36)18-37(19-30)27-35-34-26(41-27)25-23(31)13-21(22-15-32-33-16-22)14-24(25)39-17-20-7-5-4-6-8-20/h4-8,13-16H,9-12,17-19H2,1-3H3,(H,32,33).
What are the key properties of tert-butyl 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 576.70 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 86727188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).