6,8-difluoro-7-[3-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C20H18F2IN5O4 — CID 134326956

IUPAC6,8-difluoro-7-[3-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)OC(=O)n1nc(I)c2nc(-c3c(F)cc4c(c3F)CN(C(=O)O)CC4)ncc21
InChIInChI=1S/C20H18F2IN5O4/c1-20(2,3)32-19(31)28-12-7-24-17(25-15(12)16(23)26-28)13-11(21)6-9-4-5-27(18(29)30)8-10(9)14(13)22/h6-7H,4-5,8H2,1-3H3,(H,29,30)
InChIKeyQQYOTWJWFXTXSU-UHFFFAOYSA-N
MW557.30 g/mol
LogP4.20
Rot. Bonds1

About 6,8-difluoro-7-[3-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6,8-difluoro-7-[3-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 134326956) has the molecular formula C20H18F2IN5O4 and a molecular weight of 557.30 g/mol. Its IUPAC name is 6,8-difluoro-7-[3-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6,8-difluoro-7-[3-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID134326956
Molecular FormulaC20H18F2IN5O4
Molecular Weight557.30 g/mol
Exact Mass557.04
IUPAC Name6,8-difluoro-7-[3-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)OC(=O)n1nc(I)c2nc(-c3c(F)cc4c(c3F)CN(C(=O)O)CC4)ncc21
InChIInChI=1S/C20H18F2IN5O4/c1-20(2,3)32-19(31)28-12-7-24-17(25-15(12)16(23)26-28)13-11(21)6-9-4-5-27(18(29)30)8-10(9)14(13)22/h6-7H,4-5,8H2,1-3H3,(H,29,30)
InChIKeyQQYOTWJWFXTXSU-UHFFFAOYSA-N
XLogP4.20
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.30
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6,8-difluoro-7-[3-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 6-fluoro-8-methyl-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134343506
tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate
CID 175991337
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162458375
[6,8-difluoro-7-(1H-pyrazolo[4,3-d]pyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxy]methanol
CID 146648704
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
CID 83920680
7-O-tert-butyl 3-O-methyl 6,8-dihydro-5H-1,7-naphthyridine-3,7-dicarboxylate
CID 53446461
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175442568
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate
CID 169016650
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 175335579

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-7-[3-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6,8-difluoro-7-[3-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 134326956) is 6,8-difluoro-7-[3-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6,8-difluoro-7-[3-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6,8-difluoro-7-[3-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)(C)OC(=O)n1nc(I)c2nc(-c3c(F)cc4c(c3F)CN(C(=O)O)CC4)ncc21.
What is the InChIKey of 6,8-difluoro-7-[3-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is QQYOTWJWFXTXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2IN5O4/c1-20(2,3)32-19(31)28-12-7-24-17(25-15(12)16(23)26-28)13-11(21)6-9-4-5-27(18(29)30)8-10(9)14(13)22/h6-7H,4-5,8H2,1-3H3,(H,29,30).
What are the key properties of 6,8-difluoro-7-[3-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6,8-difluoro-7-[3-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 557.30 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-7-[3-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,3-d]pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 134326956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).