7-[5-[(2R)-5-[1-[2-[4-[(E)-2-carboxyethenyl]-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoronaphthalene-2-carboxylic acid

C57H53F2N9O6 — CID 139400830

IUPAC7-[5-[(2R)-5-[1-[2-[4-[(E)-2-carboxyethenyl]-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoronaphthalene-2-carboxylic acid
SMILESCCc1cc(C(=O)N2CCC(C3CCN(c4cc(C(=O)N5CCc6ccccc6[C@H]5C)nc5cc(-c6ccc(/C=C/C(=O)O)cc6F)nn45)C3)CC[C@H]2C)nc2cc(-c3ccc4ccc(C(=O)O)cc4c3F)nn12
InChIInChI=1S/C57H53F2N9O6/c1-4-40-27-48(60-50-29-47(62-67(40)50)43-17-15-37-13-14-38(57(73)74)26-44(37)54(43)59)55(71)65-23-20-35(12-9-32(65)2)39-19-22-64(31-39)52-30-49(56(72)66-24-21-36-7-5-6-8-41(36)33(66)3)61-51-28-46(63-68(51)52)42-16-10-34(25-45(42)58)11-18-53(69)70/h5-8,10-11,13-18,25-30,32-33,35,39H,4,9,12,19-24,31H2,1-3H3,(H,69,70)(H,73,74)/b18-11+/t32-,33-,35?,39?/m1/s1
InChIKeyAAZLQMFHHCJMPQ-RQVGWPLISA-N
MW998.10 g/mol
LogP9.81
Rot. Bonds10

About 7-[5-[(2R)-5-[1-[2-[4-[(E)-2-carboxyethenyl]-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoronaphthalene-2-carboxylic acid

7-[5-[(2R)-5-[1-[2-[4-[(E)-2-carboxyethenyl]-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoronaphthalene-2-carboxylic acid (PubChem CID 139400830) has the molecular formula C57H53F2N9O6 and a molecular weight of 998.10 g/mol. Its IUPAC name is 7-[5-[(2R)-5-[1-[2-[4-[(E)-2-carboxyethenyl]-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[5-[(2R)-5-[1-[2-[4-[(E)-2-carboxyethenyl]-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoronaphthalene-2-carboxylic acid
PubChem CID139400830
Molecular FormulaC57H53F2N9O6
Molecular Weight998.10 g/mol
Exact Mass997.41
IUPAC Name7-[5-[(2R)-5-[1-[2-[4-[(E)-2-carboxyethenyl]-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoronaphthalene-2-carboxylic acid
SMILESCCc1cc(C(=O)N2CCC(C3CCN(c4cc(C(=O)N5CCc6ccccc6[C@H]5C)nc5cc(-c6ccc(/C=C/C(=O)O)cc6F)nn45)C3)CC[C@H]2C)nc2cc(-c3ccc4ccc(C(=O)O)cc4c3F)nn12
InChIInChI=1S/C57H53F2N9O6/c1-4-40-27-48(60-50-29-47(62-67(40)50)43-17-15-37-13-14-38(57(73)74)26-44(37)54(43)59)55(71)65-23-20-35(12-9-32(65)2)39-19-22-64(31-39)52-30-49(56(72)66-24-21-36-7-5-6-8-41(36)33(66)3)61-51-28-46(63-68(51)52)42-16-10-34(25-45(42)58)11-18-53(69)70/h5-8,10-11,13-18,25-30,32-33,35,39H,4,9,12,19-24,31H2,1-3H3,(H,69,70)(H,73,74)/b18-11+/t32-,33-,35?,39?/m1/s1
InChIKeyAAZLQMFHHCJMPQ-RQVGWPLISA-N
XLogP9.81
TPSA178.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.10
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 7-[5-[(2R)-5-[1-[2-[4-[(E)-2-carboxyethenyl]-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoronaphthalene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[(2R)-5-[1-[2-[4-[(E)-2-carboxyethenyl]-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoronaphthalene-2-carboxylic acid?
The IUPAC name of 7-[5-[(2R)-5-[1-[2-[4-[(E)-2-carboxyethenyl]-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoronaphthalene-2-carboxylic acid (CID 139400830) is 7-[5-[(2R)-5-[1-[2-[4-[(E)-2-carboxyethenyl]-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoronaphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[5-[(2R)-5-[1-[2-[4-[(E)-2-carboxyethenyl]-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoronaphthalene-2-carboxylic acid?
The canonical SMILES for 7-[5-[(2R)-5-[1-[2-[4-[(E)-2-carboxyethenyl]-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoronaphthalene-2-carboxylic acid is CCc1cc(C(=O)N2CCC(C3CCN(c4cc(C(=O)N5CCc6ccccc6[C@H]5C)nc5cc(-c6ccc(/C=C/C(=O)O)cc6F)nn45)C3)CC[C@H]2C)nc2cc(-c3ccc4ccc(C(=O)O)cc4c3F)nn12.
What is the InChIKey of 7-[5-[(2R)-5-[1-[2-[4-[(E)-2-carboxyethenyl]-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoronaphthalene-2-carboxylic acid?
The InChIKey is AAZLQMFHHCJMPQ-RQVGWPLISA-N. The full InChI is InChI=1S/C57H53F2N9O6/c1-4-40-27-48(60-50-29-47(62-67(40)50)43-17-15-37-13-14-38(57(73)74)26-44(37)54(43)59)55(71)65-23-20-35(12-9-32(65)2)39-19-22-64(31-39)52-30-49(56(72)66-24-21-36-7-5-6-8-41(36)33(66)3)61-51-28-46(63-68(51)52)42-16-10-34(25-45(42)58)11-18-53(69)70/h5-8,10-11,13-18,25-30,32-33,35,39H,4,9,12,19-24,31H2,1-3H3,(H,69,70)(H,73,74)/b18-11+/t32-,33-,35?,39?/m1/s1.
What are the key properties of 7-[5-[(2R)-5-[1-[2-[4-[(E)-2-carboxyethenyl]-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoronaphthalene-2-carboxylic acid?
7-[5-[(2R)-5-[1-[2-[4-[(E)-2-carboxyethenyl]-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoronaphthalene-2-carboxylic acid has a molecular weight of 998.10 g/mol, XLogP of 9.81, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(2R)-5-[1-[2-[4-[(E)-2-carboxyethenyl]-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoronaphthalene-2-carboxylic acid is sourced from PubChem (CID 139400830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).