[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone

C23H26F3N7O — CID 155686569

IUPAC[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone
SMILESCc1cn2nc(C(=O)N3CC4CC(C3)N4C)cc2c(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H26F3N7O/c1-12-9-33-20(8-19(30-33)22(34)32-10-17-7-18(11-32)31(17)3)21(28-12)29-13(2)14-4-15(23(24,25)26)6-16(27)5-14/h4-6,8-9,13,17-18H,7,10-11,27H2,1-3H3,(H,28,29)/t13-,17?,18?/m1/s1
InChIKeyGLQLPGQZLQLCHY-NLNFPOJYSA-N
MW473.50 g/mol
LogP3.34
Rot. Bonds4

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone (PubChem CID 155686569) has the molecular formula C23H26F3N7O and a molecular weight of 473.50 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone.

Molecular Properties

Compound Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone
PubChem CID155686569
Molecular FormulaC23H26F3N7O
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Name[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone
SMILESCc1cn2nc(C(=O)N3CC4CC(C3)N4C)cc2c(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H26F3N7O/c1-12-9-33-20(8-19(30-33)22(34)32-10-17-7-18(11-32)31(17)3)21(28-12)29-13(2)14-4-15(23(24,25)26)6-16(27)5-14/h4-6,8-9,13,17-18H,7,10-11,27H2,1-3H3,(H,28,29)/t13-,17?,18?/m1/s1
InChIKeyGLQLPGQZLQLCHY-NLNFPOJYSA-N
XLogP3.34
TPSA91.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone?
The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone (CID 155686569) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone.
What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone?
The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone is Cc1cn2nc(C(=O)N3CC4CC(C3)N4C)cc2c(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)n1.
What is the InChIKey of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone?
The InChIKey is GLQLPGQZLQLCHY-NLNFPOJYSA-N. The full InChI is InChI=1S/C23H26F3N7O/c1-12-9-33-20(8-19(30-33)22(34)32-10-17-7-18(11-32)31(17)3)21(28-12)29-13(2)14-4-15(23(24,25)26)6-16(27)5-14/h4-6,8-9,13,17-18H,7,10-11,27H2,1-3H3,(H,28,29)/t13-,17?,18?/m1/s1.
What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone?
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone has a molecular weight of 473.50 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-methylpyrazolo[1,5-a]pyrazin-2-yl]-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)methanone is sourced from PubChem (CID 155686569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).