N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-5-pyridin-4-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C25H22F3N5O5S2 — CID 20680618

IUPACN-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-5-pyridin-4-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4ccc(-c5ccncc5)s4)C3=O)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21N5O3S2.C2HF3O2/c24-22-18-13-15(1-2-16(18)7-11-26-22)14-28-12-8-19(23(28)29)27-33(30,31)21-4-3-20(32-21)17-5-9-25-10-6-17;3-2(4,5)1(6)7/h1-7,9-11,13,19,27H,8,12,14H2,(H2,24,26);(H,6,7)/t19-;/m0./s1
InChIKeyCDIMXWPYBBXLPZ-FYZYNONXSA-N
MW593.61 g/mol
LogP3.65
Rot. Bonds6

About N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-5-pyridin-4-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-5-pyridin-4-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 20680618) has the molecular formula C25H22F3N5O5S2 and a molecular weight of 593.61 g/mol. Its IUPAC name is N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-5-pyridin-4-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-5-pyridin-4-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID20680618
Molecular FormulaC25H22F3N5O5S2
Molecular Weight593.61 g/mol
Exact Mass593.10
IUPAC NameN-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-5-pyridin-4-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESNc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4ccc(-c5ccncc5)s4)C3=O)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21N5O3S2.C2HF3O2/c24-22-18-13-15(1-2-16(18)7-11-26-22)14-28-12-8-19(23(28)29)27-33(30,31)21-4-3-20(32-21)17-5-9-25-10-6-17;3-2(4,5)1(6)7/h1-7,9-11,13,19,27H,8,12,14H2,(H2,24,26);(H,6,7)/t19-;/m0./s1
InChIKeyCDIMXWPYBBXLPZ-FYZYNONXSA-N
XLogP3.65
TPSA155.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-5-pyridin-4-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-5-pyridin-4-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 20680618) is N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-5-pyridin-4-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-5-pyridin-4-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-5-pyridin-4-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4ccc(-c5ccncc5)s4)C3=O)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-5-pyridin-4-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is CDIMXWPYBBXLPZ-FYZYNONXSA-N. The full InChI is InChI=1S/C23H21N5O3S2.C2HF3O2/c24-22-18-13-15(1-2-16(18)7-11-26-22)14-28-12-8-19(23(28)29)27-33(30,31)21-4-3-20(32-21)17-5-9-25-10-6-17;3-2(4,5)1(6)7/h1-7,9-11,13,19,27H,8,12,14H2,(H2,24,26);(H,6,7)/t19-;/m0./s1.
What are the key properties of N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-5-pyridin-4-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-5-pyridin-4-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 593.61 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-5-pyridin-4-ylthiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20680618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).