2-[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]-N-[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

C28H31F4N3O6 — CID 162545066

IUPAC2-[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]-N-[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCOc1ccc2c(c1)CCN(C(=O)/C(O)=C/C(N)=O)C2C(=O)Nc1cc(F)c(C(C)(C)COCC(F)F)c(F)c1
InChIInChI=1S/C28H31F4N3O6/c1-4-41-17-5-6-18-15(9-17)7-8-35(27(39)21(36)12-23(33)37)25(18)26(38)34-16-10-19(29)24(20(30)11-16)28(2,3)14-40-13-22(31)32/h5-6,9-12,22,25,36H,4,7-8,13-14H2,1-3H3,(H2,33,37)(H,34,38)/b21-12-
InChIKeyUPCMUVWBMHOHRZ-MTJSOVHGSA-N
MW581.56 g/mol
LogP3.91
Rot. Bonds11

About 2-[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]-N-[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]-N-[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 162545066) has the molecular formula C28H31F4N3O6 and a molecular weight of 581.56 g/mol. Its IUPAC name is 2-[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]-N-[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]-N-[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID162545066
Molecular FormulaC28H31F4N3O6
Molecular Weight581.56 g/mol
Exact Mass581.21
IUPAC Name2-[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]-N-[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCOc1ccc2c(c1)CCN(C(=O)/C(O)=C/C(N)=O)C2C(=O)Nc1cc(F)c(C(C)(C)COCC(F)F)c(F)c1
InChIInChI=1S/C28H31F4N3O6/c1-4-41-17-5-6-18-15(9-17)7-8-35(27(39)21(36)12-23(33)37)25(18)26(38)34-16-10-19(29)24(20(30)11-16)28(2,3)14-40-13-22(31)32/h5-6,9-12,22,25,36H,4,7-8,13-14H2,1-3H3,(H2,33,37)(H,34,38)/b21-12-
InChIKeyUPCMUVWBMHOHRZ-MTJSOVHGSA-N
XLogP3.91
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]-N-[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]-N-[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 162545066) is 2-[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]-N-[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]-N-[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]-N-[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCOc1ccc2c(c1)CCN(C(=O)/C(O)=C/C(N)=O)C2C(=O)Nc1cc(F)c(C(C)(C)COCC(F)F)c(F)c1.
What is the InChIKey of 2-[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]-N-[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is UPCMUVWBMHOHRZ-MTJSOVHGSA-N. The full InChI is InChI=1S/C28H31F4N3O6/c1-4-41-17-5-6-18-15(9-17)7-8-35(27(39)21(36)12-23(33)37)25(18)26(38)34-16-10-19(29)24(20(30)11-16)28(2,3)14-40-13-22(31)32/h5-6,9-12,22,25,36H,4,7-8,13-14H2,1-3H3,(H2,33,37)(H,34,38)/b21-12-.
What are the key properties of 2-[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]-N-[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]-N-[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 581.56 g/mol, XLogP of 3.91, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]-N-[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 162545066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).