tert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate

C31H34F2N6O3 — CID 67959700

IUPACtert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cncc(-c3nn(C4CCCCO4)c4ccc(-c5c(F)cccc5F)cc34)n2)C1
InChIInChI=1S/C31H34F2N6O3/c1-31(2,3)42-30(40)38-13-12-20(18-38)35-26-17-34-16-24(36-26)29-21-15-19(28-22(32)7-6-8-23(28)33)10-11-25(21)39(37-29)27-9-4-5-14-41-27/h6-8,10-11,15-17,20,27H,4-5,9,12-14,18H2,1-3H3,(H,35,36)
InChIKeyQMWHUQKIMHDVNQ-UHFFFAOYSA-N
MW576.65 g/mol
LogP6.56
Rot. Bonds5

About tert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 67959700) has the molecular formula C31H34F2N6O3 and a molecular weight of 576.65 g/mol. Its IUPAC name is tert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID67959700
Molecular FormulaC31H34F2N6O3
Molecular Weight576.65 g/mol
Exact Mass576.27
IUPAC Nametert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cncc(-c3nn(C4CCCCO4)c4ccc(-c5c(F)cccc5F)cc34)n2)C1
InChIInChI=1S/C31H34F2N6O3/c1-31(2,3)42-30(40)38-13-12-20(18-38)35-26-17-34-16-24(36-26)29-21-15-19(28-22(32)7-6-8-23(28)33)10-11-25(21)39(37-29)27-9-4-5-14-41-27/h6-8,10-11,15-17,20,27H,4-5,9,12-14,18H2,1-3H3,(H,35,36)
InChIKeyQMWHUQKIMHDVNQ-UHFFFAOYSA-N
XLogP6.56
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate (CID 67959700) is tert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cncc(-c3nn(C4CCCCO4)c4ccc(-c5c(F)cccc5F)cc34)n2)C1.
What is the InChIKey of tert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is QMWHUQKIMHDVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O3/c1-31(2,3)42-30(40)38-13-12-20(18-38)35-26-17-34-16-24(36-26)29-21-15-19(28-22(32)7-6-8-23(28)33)10-11-25(21)39(37-29)27-9-4-5-14-41-27/h6-8,10-11,15-17,20,27H,4-5,9,12-14,18H2,1-3H3,(H,35,36).
What are the key properties of tert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 576.65 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67959700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).