1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

C21H15F4N5O5S2 — CID 20799340

IUPAC1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(NCC(F)(F)F)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C21H15F4N5O5S2/c22-15-4-6-18(36-15)37(34,35)29-20(33)28-13-2-5-16(26-9-13)30-17(31)8-11-7-12(27-10-21(23,24)25)1-3-14(11)19(30)32/h1-7,9,27H,8,10H2,(H2,28,29,33)
InChIKeyRLDNHFGQPHRURG-UHFFFAOYSA-N
MW557.51 g/mol
LogP3.50
Rot. Bonds6

About 1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (PubChem CID 20799340) has the molecular formula C21H15F4N5O5S2 and a molecular weight of 557.51 g/mol. Its IUPAC name is 1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
PubChem CID20799340
Molecular FormulaC21H15F4N5O5S2
Molecular Weight557.51 g/mol
Exact Mass557.05
IUPAC Name1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(N2C(=O)Cc3cc(NCC(F)(F)F)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C21H15F4N5O5S2/c22-15-4-6-18(36-15)37(34,35)29-20(33)28-13-2-5-16(26-9-13)30-17(31)8-11-7-12(27-10-21(23,24)25)1-3-14(11)19(30)32/h1-7,9,27H,8,10H2,(H2,28,29,33)
InChIKeyRLDNHFGQPHRURG-UHFFFAOYSA-N
XLogP3.50
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.51
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (CID 20799340) is 1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is O=C(Nc1ccc(N2C(=O)Cc3cc(NCC(F)(F)F)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.
What is the InChIKey of 1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The InChIKey is RLDNHFGQPHRURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O5S2/c22-15-4-6-18(36-15)37(34,35)29-20(33)28-13-2-5-16(26-9-13)30-17(31)8-11-7-12(27-10-21(23,24)25)1-3-14(11)19(30)32/h1-7,9,27H,8,10H2,(H2,28,29,33).
What are the key properties of 1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea has a molecular weight of 557.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).