methyl (E)-3-[4-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate

About methyl (E)-3-[4-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate

methyl (E)-3-[4-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate (PubChem CID 139452404) has the molecular formula C34H35F2N3O2 and a molecular weight of 555.67 g/mol. Its IUPAC name is methyl (E)-3-[4-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate.

Molecular Properties

Compound Name	methyl (E)-3-[4-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
PubChem CID	139452404
Molecular Formula	C34H35F2N3O2
Molecular Weight	555.67 g/mol
Exact Mass	555.27
IUPAC Name	methyl (E)-3-[4-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate
SMILES	CCn1cc(-c2ccc3c(c2)C[C@@H](C)N(c2ccc(C(C)C)cc2)[C@@H]3c2c(F)cc(/C=C/C(=O)OC)cc2F)cn1
InChI	InChI=1S/C34H35F2N3O2/c1-6-38-20-27(19-37-38)25-10-13-29-26(18-25)15-22(4)39(28-11-8-24(9-12-28)21(2)3)34(29)33-30(35)16-23(17-31(33)36)7-14-32(40)41-5/h7-14,16-22,34H,6,15H2,1-5H3/b14-7+/t22-,34+/m1/s1
InChIKey	FOIOQEVAYAYBHQ-MRBBXOGWSA-N
XLogP	7.70
TPSA	47.36 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[4-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate (CID 139452404) is methyl (E)-3-[4-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[4-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[4-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate is CCn1cc(-c2ccc3c(c2)C[C@@H](C)N(c2ccc(C(C)C)cc2)[C@@H]3c2c(F)cc(/C=C/C(=O)OC)cc2F)cn1.

What is the InChIKey of methyl (E)-3-[4-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?

The InChIKey is FOIOQEVAYAYBHQ-MRBBXOGWSA-N. The full InChI is InChI=1S/C34H35F2N3O2/c1-6-38-20-27(19-37-38)25-10-13-29-26(18-25)15-22(4)39(28-11-8-24(9-12-28)21(2)3)34(29)33-30(35)16-23(17-31(33)36)7-14-32(40)41-5/h7-14,16-22,34H,6,15H2,1-5H3/b14-7+/t22-,34+/m1/s1.

What are the key properties of methyl (E)-3-[4-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate?

methyl (E)-3-[4-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate has a molecular weight of 555.67 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[4-[(1S,3R)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoate is sourced from PubChem (CID 139452404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).