(1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C25H28F4N2O5 — CID 121316352

IUPAC(1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCCOc1ccc2c(c1)CCN(C(=O)O)[C@H]2C(=O)Nc1cc(F)c(C(C)(C)COCC(F)F)c(F)c1
InChIInChI=1S/C25H28F4N2O5/c1-4-36-16-5-6-17-14(9-16)7-8-31(24(33)34)22(17)23(32)30-15-10-18(26)21(19(27)11-15)25(2,3)13-35-12-20(28)29/h5-6,9-11,20,22H,4,7-8,12-13H2,1-3H3,(H,30,32)(H,33,34)/t22-/m1/s1
InChIKeyBBIYXDVYDWZYOL-JOCHJYFZSA-N
MW512.50 g/mol
LogP5.14
Rot. Bonds9

About (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 121316352) has the molecular formula C25H28F4N2O5 and a molecular weight of 512.50 g/mol. Its IUPAC name is (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID121316352
Molecular FormulaC25H28F4N2O5
Molecular Weight512.50 g/mol
Exact Mass512.19
IUPAC Name(1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCCOc1ccc2c(c1)CCN(C(=O)O)[C@H]2C(=O)Nc1cc(F)c(C(C)(C)COCC(F)F)c(F)c1
InChIInChI=1S/C25H28F4N2O5/c1-4-36-16-5-6-17-14(9-16)7-8-31(24(33)34)22(17)23(32)30-15-10-18(26)21(19(27)11-15)25(2,3)13-35-12-20(28)29/h5-6,9-11,20,22H,4,7-8,12-13H2,1-3H3,(H,30,32)(H,33,34)/t22-/m1/s1
InChIKeyBBIYXDVYDWZYOL-JOCHJYFZSA-N
XLogP5.14
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.50
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 140774269
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
1-[[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 121316316
tert-butyl (1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131735747
tert-butyl 2-[3-[(1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate
CID 118622786
(1R)-N-[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]-6-ethoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 121316412
4-[6-(2,2-difluoroethoxy)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
CID 162545075
(1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 118622727
(1R)-1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 121316469
(1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 121316403
3-[[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid
CID 140773953
5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid
CID 121321127

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 121316352) is (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CCOc1ccc2c(c1)CCN(C(=O)O)[C@H]2C(=O)Nc1cc(F)c(C(C)(C)COCC(F)F)c(F)c1.
What is the InChIKey of (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is BBIYXDVYDWZYOL-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28F4N2O5/c1-4-36-16-5-6-17-14(9-16)7-8-31(24(33)34)22(17)23(32)30-15-10-18(26)21(19(27)11-15)25(2,3)13-35-12-20(28)29/h5-6,9-11,20,22H,4,7-8,12-13H2,1-3H3,(H,30,32)(H,33,34)/t22-/m1/s1.
What are the key properties of (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 512.50 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 121316352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).