7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide

C31H22ClF5N4O5 — CID 176770393

IUPAC7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
SMILESCNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)Oc1c(cnn(C(F)(F)F)c1=O)O2
InChIInChI=1S/C31H22ClF5N4O5/c1-38-28(42)15-10-19-26(45-27-20(44-19)13-40-41(29(27)43)31(35,36)37)25(34)23(15)22-16-12-30(21-8-5-9-39-21,14-6-3-2-4-7-14)46-18(16)11-17(33)24(22)32/h2-4,6-7,10-11,13,21,39H,5,8-9,12H2,1H3,(H,38,42)/t21-,30-/m0/s1
InChIKeyRSXPGPKWJMSZKG-JRPXNJEYSA-N
MW660.98 g/mol
LogP6.16
Rot. Bonds4

About 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide

7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide (PubChem CID 176770393) has the molecular formula C31H22ClF5N4O5 and a molecular weight of 660.98 g/mol. Its IUPAC name is 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide.

Molecular Properties

Compound Name7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
PubChem CID176770393
Molecular FormulaC31H22ClF5N4O5
Molecular Weight660.98 g/mol
Exact Mass660.12
IUPAC Name7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
SMILESCNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)Oc1c(cnn(C(F)(F)F)c1=O)O2
InChIInChI=1S/C31H22ClF5N4O5/c1-38-28(42)15-10-19-26(45-27-20(44-19)13-40-41(29(27)43)31(35,36)37)25(34)23(15)22-16-12-30(21-8-5-9-39-21,14-6-3-2-4-7-14)46-18(16)11-17(33)24(22)32/h2-4,6-7,10-11,13,21,39H,5,8-9,12H2,1H3,(H,38,42)/t21-,30-/m0/s1
InChIKeyRSXPGPKWJMSZKG-JRPXNJEYSA-N
XLogP6.16
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.98
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-cyclopropyl-6-fluoro-N-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
CID 176770346
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-methyl-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
CID 176770494
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-3-(2-fluoroethyl)-4-oxo-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
CID 176770318
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-1-oxo-2-(3,3,3-trifluoropropyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide
CID 176770548
8-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-9-fluoro-[1,4]benzodioxino[2,3-c]pyridazine-7-carboxamide
CID 176770484
(2R)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-2-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188737
(2R,3R)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-2,7-difluoro-3-hydroxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188728
6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-2-hydroxy-N,3-dimethyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188752
6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-N-methyl-3-methylsulfonyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188730
(2R)-6-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-7-fluoro-2-(2-hydroxyethoxy)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 170188787
4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-3-fluoro-5-propanoyl-1H-pyridin-2-one
CID 159744960
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-8-fluoro-9H-pyrazolo[5,1-b][1,3]benzoxazine-6-carboxamide
CID 176770530

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide?
The IUPAC name of 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide (CID 176770393) is 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide.
What is the SMILES notation for 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide?
The canonical SMILES for 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide is CNC(=O)c1cc2c(c(F)c1-c1c(Cl)c(F)cc3c1C[C@](c1ccccc1)([C@@H]1CCCN1)O3)Oc1c(cnn(C(F)(F)F)c1=O)O2.
What is the InChIKey of 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide?
The InChIKey is RSXPGPKWJMSZKG-JRPXNJEYSA-N. The full InChI is InChI=1S/C31H22ClF5N4O5/c1-38-28(42)15-10-19-26(45-27-20(44-19)13-40-41(29(27)43)31(35,36)37)25(34)23(15)22-16-12-30(21-8-5-9-39-21,14-6-3-2-4-7-14)46-18(16)11-17(33)24(22)32/h2-4,6-7,10-11,13,21,39H,5,8-9,12H2,1H3,(H,38,42)/t21-,30-/m0/s1.
What are the key properties of 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide?
7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide has a molecular weight of 660.98 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-6-fluoro-N-methyl-4-oxo-3-(trifluoromethyl)-[1,4]benzodioxino[2,3-d]pyridazine-8-carboxamide is sourced from PubChem (CID 176770393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).