[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-6-methyl-3a,5-dihydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone

C22H28F3N7O — CID 164755051

IUPAC[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-6-methyl-3a,5-dihydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC1=CN2N=C(C(=O)N3CCN(C)CC3)CC2/C(=N/[C@H](C)c2cc(N)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C22H28F3N7O/c1-13-12-32-19(11-18(29-32)21(33)31-6-4-30(3)5-7-31)20(27-13)28-14(2)15-8-16(22(23,24)25)10-17(26)9-15/h8-10,12,14,19H,4-7,11,26H2,1-3H3,(H,27,28)/t14-,19?/m1/s1
InChIKeyQXLPREXQGLEEGP-MJTSIZKDSA-N
MW463.51 g/mol
LogP2.42
Rot. Bonds3

About [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-6-methyl-3a,5-dihydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone

[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-6-methyl-3a,5-dihydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 164755051) has the molecular formula C22H28F3N7O and a molecular weight of 463.51 g/mol. Its IUPAC name is [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-6-methyl-3a,5-dihydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-6-methyl-3a,5-dihydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID164755051
Molecular FormulaC22H28F3N7O
Molecular Weight463.51 g/mol
Exact Mass463.23
IUPAC Name[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-6-methyl-3a,5-dihydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC1=CN2N=C(C(=O)N3CCN(C)CC3)CC2/C(=N/[C@H](C)c2cc(N)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C22H28F3N7O/c1-13-12-32-19(11-18(29-32)21(33)31-6-4-30(3)5-7-31)20(27-13)28-14(2)15-8-16(22(23,24)25)10-17(26)9-15/h8-10,12,14,19H,4-7,11,26H2,1-3H3,(H,27,28)/t14-,19?/m1/s1
InChIKeyQXLPREXQGLEEGP-MJTSIZKDSA-N
XLogP2.42
TPSA89.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 155686409
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone
CID 155686437
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone
CID 162762954
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-methyl-3,7a-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-(4-cyclopropylpiperazin-1-yl)methanone
CID 164755059
(2R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-cyano-4-methylpiperidin-1-yl)-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazine-8-carboxamide
CID 176408626

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-6-methyl-3a,5-dihydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-6-methyl-3a,5-dihydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 164755051) is [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-6-methyl-3a,5-dihydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-6-methyl-3a,5-dihydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-6-methyl-3a,5-dihydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone is CC1=CN2N=C(C(=O)N3CCN(C)CC3)CC2/C(=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]imino-6-methyl-3a,5-dihydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QXLPREXQGLEEGP-MJTSIZKDSA-N. The full InChI is InChI=1S/C22H28F3N7O/c1-13-12-32-19(11-18(29-32)21(33)31-6-4-30(3)5-7-31)20(27-13)28-14(2)15-8-16(22(23,24)25)10-17(26)9-15/h8-10,12,14,19H,4-7,11,26H2,1-3H3,(H,27,28)/t14-,19?/m1/s1.
What are the key properties of [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-6-methyl-3a,5-dihydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-6-methyl-3a,5-dihydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 463.51 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-6-methyl-3a,5-dihydro-3H-pyrazolo[1,5-a]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 164755051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).