(E)-4-(dimethylamino)-N-[(1S,3R)-3-[3-fluoro-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexyl]but-2-enamide

C22H28FN7O2 — CID 163302165

IUPAC(E)-4-(dimethylamino)-N-[(1S,3R)-3-[3-fluoro-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)N[C@H]1CCC[C@@H](Oc2nc(-c3cnn(C)c3)cn3ncc(F)c23)C1
InChIInChI=1S/C22H28FN7O2/c1-28(2)9-5-8-20(31)26-16-6-4-7-17(10-16)32-22-21-18(23)12-25-30(21)14-19(27-22)15-11-24-29(3)13-15/h5,8,11-14,16-17H,4,6-7,9-10H2,1-3H3,(H,26,31)/b8-5+/t16-,17+/m0/s1
InChIKeyPKVBZUJBDSFIKJ-QBUOGWAXSA-N
MW441.51 g/mol
LogP2.19
Rot. Bonds7

About (E)-4-(dimethylamino)-N-[(1S,3R)-3-[3-fluoro-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexyl]but-2-enamide

(E)-4-(dimethylamino)-N-[(1S,3R)-3-[3-fluoro-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexyl]but-2-enamide (PubChem CID 163302165) has the molecular formula C22H28FN7O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[(1S,3R)-3-[3-fluoro-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[(1S,3R)-3-[3-fluoro-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexyl]but-2-enamide
PubChem CID163302165
Molecular FormulaC22H28FN7O2
Molecular Weight441.51 g/mol
Exact Mass441.23
IUPAC Name(E)-4-(dimethylamino)-N-[(1S,3R)-3-[3-fluoro-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)N[C@H]1CCC[C@@H](Oc2nc(-c3cnn(C)c3)cn3ncc(F)c23)C1
InChIInChI=1S/C22H28FN7O2/c1-28(2)9-5-8-20(31)26-16-6-4-7-17(10-16)32-22-21-18(23)12-25-30(21)14-19(27-22)15-11-24-29(3)13-15/h5,8,11-14,16-17H,4,6-7,9-10H2,1-3H3,(H,26,31)/b8-5+/t16-,17+/m0/s1
InChIKeyPKVBZUJBDSFIKJ-QBUOGWAXSA-N
XLogP2.19
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(dimethylamino)-N-[(1S,3R)-3-[3-fluoro-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexyl]but-2-enamide with MolForge

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Related Compounds

cis-(1S,3R)-N-methyl-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexan-1-amine
CID 163301689
N-methyl-3-[3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutan-1-amine
CID 163301740
N-[3-[3-cyclopropyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]-N-methylprop-2-enamide
CID 163301760
4-[(4R)-azepan-4-yl]oxy-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine
CID 167070861
N-[3-[3-(difluoromethyl)-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclobutyl]-N-methylprop-2-enamide
CID 163302035
4-[(4R)-azepan-4-yl]oxy-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 163302265
1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]ethanone
CID 163302299
tert-butyl (4R)-4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
CID 163301459
tert-butyl N-methyl-N-[(1R,3S)-3-[6-(1-methylpyrazol-4-yl)-3-phenylpyrazolo[1,5-a]pyrazin-4-yl]oxycyclopentyl]carbamate
CID 163301622
N-methyl-N-[(1S,3R)-3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclopentyl]prop-2-enamide
CID 163302325
1-[(4R)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-yn-1-one
CID 163301764
1-[(4S)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepan-1-yl]prop-2-yn-1-one
CID 163301962

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[(1S,3R)-3-[3-fluoro-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[(1S,3R)-3-[3-fluoro-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexyl]but-2-enamide (CID 163302165) is (E)-4-(dimethylamino)-N-[(1S,3R)-3-[3-fluoro-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[(1S,3R)-3-[3-fluoro-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[(1S,3R)-3-[3-fluoro-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexyl]but-2-enamide is CN(C)C/C=C/C(=O)N[C@H]1CCC[C@@H](Oc2nc(-c3cnn(C)c3)cn3ncc(F)c23)C1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[(1S,3R)-3-[3-fluoro-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexyl]but-2-enamide?
The InChIKey is PKVBZUJBDSFIKJ-QBUOGWAXSA-N. The full InChI is InChI=1S/C22H28FN7O2/c1-28(2)9-5-8-20(31)26-16-6-4-7-17(10-16)32-22-21-18(23)12-25-30(21)14-19(27-22)15-11-24-29(3)13-15/h5,8,11-14,16-17H,4,6-7,9-10H2,1-3H3,(H,26,31)/b8-5+/t16-,17+/m0/s1.
What are the key properties of (E)-4-(dimethylamino)-N-[(1S,3R)-3-[3-fluoro-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[(1S,3R)-3-[3-fluoro-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexyl]but-2-enamide has a molecular weight of 441.51 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[(1S,3R)-3-[3-fluoro-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxycyclohexyl]but-2-enamide is sourced from PubChem (CID 163302165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).