5-[5-chloro-2-(4-fluoro-1,3-dihydroisoindol-2-yl)-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C31H25ClF2N4O4S — CID 89436480

IUPAC5-[5-chloro-2-(4-fluoro-1,3-dihydroisoindol-2-yl)-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(N4Cc5cccc(F)c5C4)ncc3Cl)cc12
InChIInChI=1S/C31H25ClF2N4O4S/c1-35-31(39)29-22-11-21(20-12-28(36-14-24(20)32)38-15-18-5-4-6-25(34)23(18)16-38)26(37(2)43(3,40)41)13-27(22)42-30(29)17-7-9-19(33)10-8-17/h4-14H,15-16H2,1-3H3,(H,35,39)
InChIKeyFFTLQOPCSZKQNA-UHFFFAOYSA-N
MW623.08 g/mol
LogP6.37
Rot. Bonds6

About 5-[5-chloro-2-(4-fluoro-1,3-dihydroisoindol-2-yl)-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[5-chloro-2-(4-fluoro-1,3-dihydroisoindol-2-yl)-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 89436480) has the molecular formula C31H25ClF2N4O4S and a molecular weight of 623.08 g/mol. Its IUPAC name is 5-[5-chloro-2-(4-fluoro-1,3-dihydroisoindol-2-yl)-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[5-chloro-2-(4-fluoro-1,3-dihydroisoindol-2-yl)-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID89436480
Molecular FormulaC31H25ClF2N4O4S
Molecular Weight623.08 g/mol
Exact Mass622.13
IUPAC Name5-[5-chloro-2-(4-fluoro-1,3-dihydroisoindol-2-yl)-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(N4Cc5cccc(F)c5C4)ncc3Cl)cc12
InChIInChI=1S/C31H25ClF2N4O4S/c1-35-31(39)29-22-11-21(20-12-28(36-14-24(20)32)38-15-18-5-4-6-25(34)23(18)16-38)26(37(2)43(3,40)41)13-27(22)42-30(29)17-7-9-19(33)10-8-17/h4-14H,15-16H2,1-3H3,(H,35,39)
InChIKeyFFTLQOPCSZKQNA-UHFFFAOYSA-N
XLogP6.37
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.08
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[5-chloro-2-(4-fluoro-1,3-dihydroisoindol-2-yl)-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-(4-fluoro-1,3-dihydroisoindol-2-yl)-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[5-chloro-2-(4-fluoro-1,3-dihydroisoindol-2-yl)-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 89436480) is 5-[5-chloro-2-(4-fluoro-1,3-dihydroisoindol-2-yl)-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[5-chloro-2-(4-fluoro-1,3-dihydroisoindol-2-yl)-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[5-chloro-2-(4-fluoro-1,3-dihydroisoindol-2-yl)-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(N4Cc5cccc(F)c5C4)ncc3Cl)cc12.
What is the InChIKey of 5-[5-chloro-2-(4-fluoro-1,3-dihydroisoindol-2-yl)-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is FFTLQOPCSZKQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF2N4O4S/c1-35-31(39)29-22-11-21(20-12-28(36-14-24(20)32)38-15-18-5-4-6-25(34)23(18)16-38)26(37(2)43(3,40)41)13-27(22)42-30(29)17-7-9-19(33)10-8-17/h4-14H,15-16H2,1-3H3,(H,35,39).
What are the key properties of 5-[5-chloro-2-(4-fluoro-1,3-dihydroisoindol-2-yl)-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-[5-chloro-2-(4-fluoro-1,3-dihydroisoindol-2-yl)-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 623.08 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-(4-fluoro-1,3-dihydroisoindol-2-yl)-4-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89436480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).