(E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(1H-indazol-6-ylamino)but-3-en-2-one

C22H16F3N3O2 — CID 154585975

IUPAC(E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(1H-indazol-6-ylamino)but-3-en-2-one
SMILESO=C(/C(=C/Nc1ccc2cn[nH]c2c1)Cc1c(O)ccc2ccccc12)C(F)(F)F
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)21(30)15(11-26-16-7-5-14-12-27-28-19(14)10-16)9-18-17-4-2-1-3-13(17)6-8-20(18)29/h1-8,10-12,26,29H,9H2,(H,27,28)/b15-11+
InChIKeyQYHSMAOLDFMADO-RVDMUPIBSA-N
MW411.38 g/mol
LogP5.09
Rot. Bonds5

About (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(1H-indazol-6-ylamino)but-3-en-2-one

(E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(1H-indazol-6-ylamino)but-3-en-2-one (PubChem CID 154585975) has the molecular formula C22H16F3N3O2 and a molecular weight of 411.38 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(1H-indazol-6-ylamino)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(1H-indazol-6-ylamino)but-3-en-2-one
PubChem CID154585975
Molecular FormulaC22H16F3N3O2
Molecular Weight411.38 g/mol
Exact Mass411.12
IUPAC Name(E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(1H-indazol-6-ylamino)but-3-en-2-one
SMILESO=C(/C(=C/Nc1ccc2cn[nH]c2c1)Cc1c(O)ccc2ccccc12)C(F)(F)F
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)21(30)15(11-26-16-7-5-14-12-27-28-19(14)10-16)9-18-17-4-2-1-3-13(17)6-8-20(18)29/h1-8,10-12,26,29H,9H2,(H,27,28)/b15-11+
InChIKeyQYHSMAOLDFMADO-RVDMUPIBSA-N
XLogP5.09
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(1H-indazol-6-ylamino)but-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(1H-indazol-6-ylamino)but-3-en-2-one (CID 154585975) is (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(1H-indazol-6-ylamino)but-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(1H-indazol-6-ylamino)but-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(1H-indazol-6-ylamino)but-3-en-2-one is O=C(/C(=C/Nc1ccc2cn[nH]c2c1)Cc1c(O)ccc2ccccc12)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(1H-indazol-6-ylamino)but-3-en-2-one?
The InChIKey is QYHSMAOLDFMADO-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H16F3N3O2/c23-22(24,25)21(30)15(11-26-16-7-5-14-12-27-28-19(14)10-16)9-18-17-4-2-1-3-13(17)6-8-20(18)29/h1-8,10-12,26,29H,9H2,(H,27,28)/b15-11+.
What are the key properties of (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(1H-indazol-6-ylamino)but-3-en-2-one?
(E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(1H-indazol-6-ylamino)but-3-en-2-one has a molecular weight of 411.38 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(1H-indazol-6-ylamino)but-3-en-2-one is sourced from PubChem (CID 154585975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).