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

C21H20F3N9 — CID 130339304

IUPAC2-[(2R,3S)-2-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-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)cn1
InChIInChI=1S/C21H20F3N9/c1-14-20(4-5-25,12-31(14)13-21(22,23)24)33-10-16(8-28-33)19-18-3-6-26-32(18)11-17(29-19)15-7-27-30(2)9-15/h3,6-11,14H,4,12-13H2,1-2H3/t14-,20+/m1/s1
InChIKeyBZZZRXGBSMPFRS-VLIAUNLRSA-N
MW455.45 g/mol
LogP2.87
Rot. Bonds5

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

2-[(2R,3S)-2-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile (PubChem CID 130339304) has the molecular formula C21H20F3N9 and a molecular weight of 455.45 g/mol. Its IUPAC name is 2-[(2R,3S)-2-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R,3S)-2-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
PubChem CID130339304
Molecular FormulaC21H20F3N9
Molecular Weight455.45 g/mol
Exact Mass455.18
IUPAC Name2-[(2R,3S)-2-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-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)cn1
InChIInChI=1S/C21H20F3N9/c1-14-20(4-5-25,12-31(14)13-21(22,23)24)33-10-16(8-28-33)19-18-3-6-26-32(18)11-17(29-19)15-7-27-30(2)9-15/h3,6-11,14H,4,12-13H2,1-2H3/t14-,20+/m1/s1
InChIKeyBZZZRXGBSMPFRS-VLIAUNLRSA-N
XLogP2.87
TPSA92.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-2-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[(2R,3S)-2-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile (CID 130339304) is 2-[(2R,3S)-2-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[(2R,3S)-2-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[(2R,3S)-2-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-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)cn1.
What is the InChIKey of 2-[(2R,3S)-2-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
The InChIKey is BZZZRXGBSMPFRS-VLIAUNLRSA-N. The full InChI is InChI=1S/C21H20F3N9/c1-14-20(4-5-25,12-31(14)13-21(22,23)24)33-10-16(8-28-33)19-18-3-6-26-32(18)11-17(29-19)15-7-27-30(2)9-15/h3,6-11,14H,4,12-13H2,1-2H3/t14-,20+/m1/s1.
What are the key properties of 2-[(2R,3S)-2-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
2-[(2R,3S)-2-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile has a molecular weight of 455.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-2-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 130339304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).