(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C38H34F3N5O2 — CID 67004204

IUPAC(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCn1ccc(C[C@@H](C(=O)N2CCc3ccccc3C2)N(Cc2ccc(-c3ccncc3)cc2)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C38H34F3N5O2/c1-44-22-19-34(43-44)24-35(37(48)45-23-18-29-4-2-3-5-32(29)26-45)46(25-28-6-11-30(12-7-28)31-16-20-42-21-17-31)36(47)15-10-27-8-13-33(14-9-27)38(39,40)41/h2-17,19-22,35H,18,23-26H2,1H3/b15-10+/t35-/m0/s1
InChIKeyAMWYGTJLIVLDNU-LUEPDXIGSA-N
MW649.72 g/mol
LogP6.74
Rot. Bonds9

About (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 67004204) has the molecular formula C38H34F3N5O2 and a molecular weight of 649.72 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID67004204
Molecular FormulaC38H34F3N5O2
Molecular Weight649.72 g/mol
Exact Mass649.27
IUPAC Name(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCn1ccc(C[C@@H](C(=O)N2CCc3ccccc3C2)N(Cc2ccc(-c3ccncc3)cc2)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C38H34F3N5O2/c1-44-22-19-34(43-44)24-35(37(48)45-23-18-29-4-2-3-5-32(29)26-45)46(25-28-6-11-30(12-7-28)31-16-20-42-21-17-31)36(47)15-10-27-8-13-33(14-9-27)38(39,40)41/h2-17,19-22,35H,18,23-26H2,1H3/b15-10+/t35-/m0/s1
InChIKeyAMWYGTJLIVLDNU-LUEPDXIGSA-N
XLogP6.74
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.72
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 67004204) is (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cn1ccc(C[C@@H](C(=O)N2CCc3ccccc3C2)N(Cc2ccc(-c3ccncc3)cc2)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is AMWYGTJLIVLDNU-LUEPDXIGSA-N. The full InChI is InChI=1S/C38H34F3N5O2/c1-44-22-19-34(43-44)24-35(37(48)45-23-18-29-4-2-3-5-32(29)26-45)46(25-28-6-11-30(12-7-28)31-16-20-42-21-17-31)36(47)15-10-27-8-13-33(14-9-27)38(39,40)41/h2-17,19-22,35H,18,23-26H2,1H3/b15-10+/t35-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 649.72 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-3-yl)-1-oxopropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67004204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).