2-[(2R,3S)-3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-methyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile

C21H21F3N10 — CID 155207406

IUPAC2-[(2R,3S)-3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-methyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
SMILESC[C@H]1N(CC(F)(F)F)C[C@]1(CC#N)n1cc(-c2nc(-c3cnn(C)c3)cn3nccc23)c(N)n1
InChIInChI=1S/C21H21F3N10/c1-13-20(4-5-25,11-32(13)12-21(22,23)24)34-9-15(19(26)30-34)18-17-3-6-27-33(17)10-16(29-18)14-7-28-31(2)8-14/h3,6-10,13H,4,11-12H2,1-2H3,(H2,26,30)/t13-,20+/m1/s1
InChIKeyFRFHJOOVMFCGCB-XCLFUZPHSA-N
MW470.46 g/mol
LogP2.45
Rot. Bonds5

About 2-[(2R,3S)-3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-methyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile

2-[(2R,3S)-3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-methyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile (PubChem CID 155207406) has the molecular formula C21H21F3N10 and a molecular weight of 470.46 g/mol. Its IUPAC name is 2-[(2R,3S)-3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-methyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R,3S)-3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-methyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
PubChem CID155207406
Molecular FormulaC21H21F3N10
Molecular Weight470.46 g/mol
Exact Mass470.19
IUPAC Name2-[(2R,3S)-3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-methyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
SMILESC[C@H]1N(CC(F)(F)F)C[C@]1(CC#N)n1cc(-c2nc(-c3cnn(C)c3)cn3nccc23)c(N)n1
InChIInChI=1S/C21H21F3N10/c1-13-20(4-5-25,11-32(13)12-21(22,23)24)34-9-15(19(26)30-34)18-17-3-6-27-33(17)10-16(29-18)14-7-28-31(2)8-14/h3,6-10,13H,4,11-12H2,1-2H3,(H2,26,30)/t13-,20+/m1/s1
InChIKeyFRFHJOOVMFCGCB-XCLFUZPHSA-N
XLogP2.45
TPSA118.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-methyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[(2R,3S)-3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-methyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile (CID 155207406) is 2-[(2R,3S)-3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-methyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[(2R,3S)-3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-methyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[(2R,3S)-3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-methyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile is C[C@H]1N(CC(F)(F)F)C[C@]1(CC#N)n1cc(-c2nc(-c3cnn(C)c3)cn3nccc23)c(N)n1.
What is the InChIKey of 2-[(2R,3S)-3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-methyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
The InChIKey is FRFHJOOVMFCGCB-XCLFUZPHSA-N. The full InChI is InChI=1S/C21H21F3N10/c1-13-20(4-5-25,11-32(13)12-21(22,23)24)34-9-15(19(26)30-34)18-17-3-6-27-33(17)10-16(29-18)14-7-28-31(2)8-14/h3,6-10,13H,4,11-12H2,1-2H3,(H2,26,30)/t13-,20+/m1/s1.
What are the key properties of 2-[(2R,3S)-3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-methyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
2-[(2R,3S)-3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-methyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile has a molecular weight of 470.46 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-[3-amino-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-methyl-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 155207406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).