(2R)-3-[1-amino-7-(trifluoromethoxy)isoquinolin-6-yl]-2-[(3S)-3-[[6-(dimethylamino)-3-pyridinyl]sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid

C24H25F3N6O6S — CID 71626337

IUPAC(2R)-3-[1-amino-7-(trifluoromethoxy)isoquinolin-6-yl]-2-[(3S)-3-[[6-(dimethylamino)-3-pyridinyl]sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid
SMILESCN(C)c1ccc(S(=O)(=O)N[C@H]2CCN([C@H](Cc3cc4ccnc(N)c4cc3OC(F)(F)F)C(=O)O)C2=O)cn1
InChIInChI=1S/C24H25F3N6O6S/c1-32(2)20-4-3-15(12-30-20)40(37,38)31-17-6-8-33(22(17)34)18(23(35)36)10-14-9-13-5-7-29-21(28)16(13)11-19(14)39-24(25,26)27/h3-5,7,9,11-12,17-18,31H,6,8,10H2,1-2H3,(H2,28,29)(H,35,36)/t17-,18+/m0/s1
InChIKeyZZCAKOUFQSCCCF-ZWKOTPCHSA-N
MW582.56 g/mol
LogP1.75
Rot. Bonds9

About (2R)-3-[1-amino-7-(trifluoromethoxy)isoquinolin-6-yl]-2-[(3S)-3-[[6-(dimethylamino)-3-pyridinyl]sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid

(2R)-3-[1-amino-7-(trifluoromethoxy)isoquinolin-6-yl]-2-[(3S)-3-[[6-(dimethylamino)-3-pyridinyl]sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid (PubChem CID 71626337) has the molecular formula C24H25F3N6O6S and a molecular weight of 582.56 g/mol. Its IUPAC name is (2R)-3-[1-amino-7-(trifluoromethoxy)isoquinolin-6-yl]-2-[(3S)-3-[[6-(dimethylamino)-3-pyridinyl]sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[1-amino-7-(trifluoromethoxy)isoquinolin-6-yl]-2-[(3S)-3-[[6-(dimethylamino)-3-pyridinyl]sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid
PubChem CID71626337
Molecular FormulaC24H25F3N6O6S
Molecular Weight582.56 g/mol
Exact Mass582.15
IUPAC Name(2R)-3-[1-amino-7-(trifluoromethoxy)isoquinolin-6-yl]-2-[(3S)-3-[[6-(dimethylamino)-3-pyridinyl]sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid
SMILESCN(C)c1ccc(S(=O)(=O)N[C@H]2CCN([C@H](Cc3cc4ccnc(N)c4cc3OC(F)(F)F)C(=O)O)C2=O)cn1
InChIInChI=1S/C24H25F3N6O6S/c1-32(2)20-4-3-15(12-30-20)40(37,38)31-17-6-8-33(22(17)34)18(23(35)36)10-14-9-13-5-7-29-21(28)16(13)11-19(14)39-24(25,26)27/h3-5,7,9,11-12,17-18,31H,6,8,10H2,1-2H3,(H2,28,29)(H,35,36)/t17-,18+/m0/s1
InChIKeyZZCAKOUFQSCCCF-ZWKOTPCHSA-N
XLogP1.75
TPSA168.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.56
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[1-amino-7-(trifluoromethoxy)isoquinolin-6-yl]-2-[(3S)-3-[[6-(dimethylamino)-3-pyridinyl]sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-3-[1-amino-7-(trifluoromethoxy)isoquinolin-6-yl]-2-[(3S)-3-[[6-(dimethylamino)-3-pyridinyl]sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid (CID 71626337) is (2R)-3-[1-amino-7-(trifluoromethoxy)isoquinolin-6-yl]-2-[(3S)-3-[[6-(dimethylamino)-3-pyridinyl]sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-3-[1-amino-7-(trifluoromethoxy)isoquinolin-6-yl]-2-[(3S)-3-[[6-(dimethylamino)-3-pyridinyl]sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-3-[1-amino-7-(trifluoromethoxy)isoquinolin-6-yl]-2-[(3S)-3-[[6-(dimethylamino)-3-pyridinyl]sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid is CN(C)c1ccc(S(=O)(=O)N[C@H]2CCN([C@H](Cc3cc4ccnc(N)c4cc3OC(F)(F)F)C(=O)O)C2=O)cn1.
What is the InChIKey of (2R)-3-[1-amino-7-(trifluoromethoxy)isoquinolin-6-yl]-2-[(3S)-3-[[6-(dimethylamino)-3-pyridinyl]sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid?
The InChIKey is ZZCAKOUFQSCCCF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H25F3N6O6S/c1-32(2)20-4-3-15(12-30-20)40(37,38)31-17-6-8-33(22(17)34)18(23(35)36)10-14-9-13-5-7-29-21(28)16(13)11-19(14)39-24(25,26)27/h3-5,7,9,11-12,17-18,31H,6,8,10H2,1-2H3,(H2,28,29)(H,35,36)/t17-,18+/m0/s1.
What are the key properties of (2R)-3-[1-amino-7-(trifluoromethoxy)isoquinolin-6-yl]-2-[(3S)-3-[[6-(dimethylamino)-3-pyridinyl]sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid?
(2R)-3-[1-amino-7-(trifluoromethoxy)isoquinolin-6-yl]-2-[(3S)-3-[[6-(dimethylamino)-3-pyridinyl]sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid has a molecular weight of 582.56 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[1-amino-7-(trifluoromethoxy)isoquinolin-6-yl]-2-[(3S)-3-[[6-(dimethylamino)-3-pyridinyl]sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 71626337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).