propan-2-yl (1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C21H26F3N5O2 — CID 90292733

IUPACpropan-2-yl (1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)OC(=O)N1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C21H26F3N5O2/c1-10(2)29-17(18-13-8-28(9-14(13)18)20(30)31-11(3)4)6-16(27-29)12-5-15(21(22,23)24)19(25)26-7-12/h5-7,10-11,13-14,18H,8-9H2,1-4H3,(H2,25,26)/t13-,14+,18?
InChIKeyGWGMAZAYFUOJHI-UUVAVEHKSA-N
MW437.47 g/mol
LogP4.32
Rot. Bonds4

About propan-2-yl (1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

propan-2-yl (1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 90292733) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is propan-2-yl (1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID90292733
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Namepropan-2-yl (1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)OC(=O)N1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C21H26F3N5O2/c1-10(2)29-17(18-13-8-28(9-14(13)18)20(30)31-11(3)4)6-16(27-29)12-5-15(21(22,23)24)19(25)26-7-12/h5-7,10-11,13-14,18H,8-9H2,1-4H3,(H2,25,26)/t13-,14+,18?
InChIKeyGWGMAZAYFUOJHI-UUVAVEHKSA-N
XLogP4.32
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of propan-2-yl (1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 90292733) is propan-2-yl (1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for propan-2-yl (1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for propan-2-yl (1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)OC(=O)N1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1.
What is the InChIKey of propan-2-yl (1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is GWGMAZAYFUOJHI-UUVAVEHKSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-10(2)29-17(18-13-8-28(9-14(13)18)20(30)31-11(3)4)6-16(27-29)12-5-15(21(22,23)24)19(25)26-7-12/h5-7,10-11,13-14,18H,8-9H2,1-4H3,(H2,25,26)/t13-,14+,18?.
What are the key properties of propan-2-yl (1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
propan-2-yl (1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 437.47 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 90292733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).