tert-butyl 3-[4-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrrolidine-1-carboxylate

C27H30F2N8O2 — CID 121395066

IUPACtert-butyl 3-[4-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnn4ccc(N5CCCC5c5cc(F)ccc5F)nc34)nn2)C1
InChIInChI=1S/C27H30F2N8O2/c1-27(2,3)39-26(38)34-11-8-18(15-34)37-16-22(32-33-37)20-14-30-36-12-9-24(31-25(20)36)35-10-4-5-23(35)19-13-17(28)6-7-21(19)29/h6-7,9,12-14,16,18,23H,4-5,8,10-11,15H2,1-3H3
InChIKeyAUKGJXJPVRBQJD-UHFFFAOYSA-N
MW536.59 g/mol
LogP4.79
Rot. Bonds4

About tert-butyl 3-[4-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 121395066) has the molecular formula C27H30F2N8O2 and a molecular weight of 536.59 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID121395066
Molecular FormulaC27H30F2N8O2
Molecular Weight536.59 g/mol
Exact Mass536.25
IUPAC Nametert-butyl 3-[4-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnn4ccc(N5CCCC5c5cc(F)ccc5F)nc34)nn2)C1
InChIInChI=1S/C27H30F2N8O2/c1-27(2,3)39-26(38)34-11-8-18(15-34)37-16-22(32-33-37)20-14-30-36-12-9-24(31-25(20)36)35-10-4-5-23(35)19-13-17(28)6-7-21(19)29/h6-7,9,12-14,16,18,23H,4-5,8,10-11,15H2,1-3H3
InChIKeyAUKGJXJPVRBQJD-UHFFFAOYSA-N
XLogP4.79
TPSA93.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrrolidine-1-carboxylate (CID 121395066) is tert-butyl 3-[4-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnn4ccc(N5CCCC5c5cc(F)ccc5F)nc34)nn2)C1.
What is the InChIKey of tert-butyl 3-[4-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is AUKGJXJPVRBQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O2/c1-27(2,3)39-26(38)34-11-8-18(15-34)37-16-22(32-33-37)20-14-30-36-12-9-24(31-25(20)36)35-10-4-5-23(35)19-13-17(28)6-7-21(19)29/h6-7,9,12-14,16,18,23H,4-5,8,10-11,15H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 536.59 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 121395066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).