tert-butyl 5-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C30H27F6N5O3S — CID 137022429

IUPACtert-butyl 5-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1nc(O)c(C(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)s1
InChIInChI=1S/C30H27F6N5O3S/c1-28(2,3)44-27(43)41-14-19-11-20(41)13-40(19)26-38-25(42)24(45-26)21(15-5-7-23-17(8-15)12-37-39-23)9-16-4-6-18(29(31,32)33)10-22(16)30(34,35)36/h4-8,10,12,19-20,42H,9,11,13-14H2,1-3H3
InChIKeyRUQZJSFUDLQKCP-UHFFFAOYSA-N
MW651.63 g/mol
LogP5.49
Rot. Bonds4

About tert-butyl 5-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 137022429) has the molecular formula C30H27F6N5O3S and a molecular weight of 651.63 g/mol. Its IUPAC name is tert-butyl 5-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID137022429
Molecular FormulaC30H27F6N5O3S
Molecular Weight651.63 g/mol
Exact Mass651.17
IUPAC Nametert-butyl 5-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1nc(O)c(C(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)s1
InChIInChI=1S/C30H27F6N5O3S/c1-28(2,3)44-27(43)41-14-19-11-20(41)13-40(19)26-38-25(42)24(45-26)21(15-5-7-23-17(8-15)12-37-39-23)9-16-4-6-18(29(31,32)33)10-22(16)30(34,35)36/h4-8,10,12,19-20,42H,9,11,13-14H2,1-3H3
InChIKeyRUQZJSFUDLQKCP-UHFFFAOYSA-N
XLogP5.49
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.63
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 137022429) is tert-butyl 5-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2c1nc(O)c(C(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)=c2ccc3c(c2)C=NN=3)s1.
What is the InChIKey of tert-butyl 5-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RUQZJSFUDLQKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6N5O3S/c1-28(2,3)44-27(43)41-14-19-11-20(41)13-40(19)26-38-25(42)24(45-26)21(15-5-7-23-17(8-15)12-37-39-23)9-16-4-6-18(29(31,32)33)10-22(16)30(34,35)36/h4-8,10,12,19-20,42H,9,11,13-14H2,1-3H3.
What are the key properties of tert-butyl 5-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 651.63 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 137022429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).