tert-butyl-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid

C20H27F3N6O2 — CID 175564613

IUPACtert-butyl-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid
SMILESC[C@@H](CCCn1cc2c(n1)CN(c1ncc(C(F)(F)F)cn1)C2)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H27F3N6O2/c1-13(29(18(30)31)19(2,3)4)6-5-7-28-11-14-10-27(12-16(14)26-28)17-24-8-15(9-25-17)20(21,22)23/h8-9,11,13H,5-7,10,12H2,1-4H3,(H,30,31)/t13-/m0/s1
InChIKeyTVDQWOCNKAYRBI-ZDUSSCGKSA-N
MW440.47 g/mol
LogP4.16
Rot. Bonds6

About tert-butyl-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid

tert-butyl-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid (PubChem CID 175564613) has the molecular formula C20H27F3N6O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is tert-butyl-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid
PubChem CID175564613
Molecular FormulaC20H27F3N6O2
Molecular Weight440.47 g/mol
Exact Mass440.21
IUPAC Nametert-butyl-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid
SMILESC[C@@H](CCCn1cc2c(n1)CN(c1ncc(C(F)(F)F)cn1)C2)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H27F3N6O2/c1-13(29(18(30)31)19(2,3)4)6-5-7-28-11-14-10-27(12-16(14)26-28)17-24-8-15(9-25-17)20(21,22)23/h8-9,11,13H,5-7,10,12H2,1-4H3,(H,30,31)/t13-/m0/s1
InChIKeyTVDQWOCNKAYRBI-ZDUSSCGKSA-N
XLogP4.16
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid (CID 175564613) is tert-butyl-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid is C[C@@H](CCCn1cc2c(n1)CN(c1ncc(C(F)(F)F)cn1)C2)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid?
The InChIKey is TVDQWOCNKAYRBI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H27F3N6O2/c1-13(29(18(30)31)19(2,3)4)6-5-7-28-11-14-10-27(12-16(14)26-28)17-24-8-15(9-25-17)20(21,22)23/h8-9,11,13H,5-7,10,12H2,1-4H3,(H,30,31)/t13-/m0/s1.
What are the key properties of tert-butyl-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid?
tert-butyl-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid has a molecular weight of 440.47 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-5-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]pentan-2-yl]carbamic acid is sourced from PubChem (CID 175564613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).