5-[(3R)-1-(5-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C31H29ClFN5O5S — CID 121348580

IUPAC5-[(3R)-1-(5-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-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([C@H]3CCCN(C(=O)c4cn5c(Cl)cccc5n4)C3)cc12
InChIInChI=1S/C31H29ClFN5O5S/c1-34-30(39)28-22-14-21(19-6-5-13-37(16-19)31(40)23-17-38-26(32)7-4-8-27(38)35-23)24(36(2)44(3,41)42)15-25(22)43-29(28)18-9-11-20(33)12-10-18/h4,7-12,14-15,17,19H,5-6,13,16H2,1-3H3,(H,34,39)/t19-/m0/s1
InChIKeyGGCMZOOGVIUWGE-IBGZPJMESA-N
MW638.12 g/mol
LogP5.32
Rot. Bonds6

About 5-[(3R)-1-(5-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[(3R)-1-(5-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 121348580) has the molecular formula C31H29ClFN5O5S and a molecular weight of 638.12 g/mol. Its IUPAC name is 5-[(3R)-1-(5-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[(3R)-1-(5-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID121348580
Molecular FormulaC31H29ClFN5O5S
Molecular Weight638.12 g/mol
Exact Mass637.16
IUPAC Name5-[(3R)-1-(5-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-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([C@H]3CCCN(C(=O)c4cn5c(Cl)cccc5n4)C3)cc12
InChIInChI=1S/C31H29ClFN5O5S/c1-34-30(39)28-22-14-21(19-6-5-13-37(16-19)31(40)23-17-38-26(32)7-4-8-27(38)35-23)24(36(2)44(3,41)42)15-25(22)43-29(28)18-9-11-20(33)12-10-18/h4,7-12,14-15,17,19H,5-6,13,16H2,1-3H3,(H,34,39)/t19-/m0/s1
InChIKeyGGCMZOOGVIUWGE-IBGZPJMESA-N
XLogP5.32
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.12
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-(5-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[(3R)-1-(5-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 121348580) is 5-[(3R)-1-(5-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[(3R)-1-(5-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[(3R)-1-(5-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-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([C@H]3CCCN(C(=O)c4cn5c(Cl)cccc5n4)C3)cc12.
What is the InChIKey of 5-[(3R)-1-(5-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is GGCMZOOGVIUWGE-IBGZPJMESA-N. The full InChI is InChI=1S/C31H29ClFN5O5S/c1-34-30(39)28-22-14-21(19-6-5-13-37(16-19)31(40)23-17-38-26(32)7-4-8-27(38)35-23)24(36(2)44(3,41)42)15-25(22)43-29(28)18-9-11-20(33)12-10-18/h4,7-12,14-15,17,19H,5-6,13,16H2,1-3H3,(H,34,39)/t19-/m0/s1.
What are the key properties of 5-[(3R)-1-(5-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-[(3R)-1-(5-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 638.12 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-(5-chloroimidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 121348580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).