N-[(3R)-5-chloro-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide

C19H16ClFN4O3 — CID 57404500

IUPACN-[(3R)-5-chloro-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide
SMILESCOc1nc(C(=O)N[C@H]2COc3ccc(Cl)c(F)c32)ccc1-n1cnc(C)c1
InChIInChI=1S/C19H16ClFN4O3/c1-10-7-25(9-22-10)14-5-4-12(24-19(14)27-2)18(26)23-13-8-28-15-6-3-11(20)17(21)16(13)15/h3-7,9,13H,8H2,1-2H3,(H,23,26)/t13-/m0/s1
InChIKeyUTTKPRISWKRTNJ-ZDUSSCGKSA-N
MW402.81 g/mol
LogP3.24
Rot. Bonds4

About N-[(3R)-5-chloro-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide

N-[(3R)-5-chloro-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide (PubChem CID 57404500) has the molecular formula C19H16ClFN4O3 and a molecular weight of 402.81 g/mol. Its IUPAC name is N-[(3R)-5-chloro-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-5-chloro-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide
PubChem CID57404500
Molecular FormulaC19H16ClFN4O3
Molecular Weight402.81 g/mol
Exact Mass402.09
IUPAC NameN-[(3R)-5-chloro-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide
SMILESCOc1nc(C(=O)N[C@H]2COc3ccc(Cl)c(F)c32)ccc1-n1cnc(C)c1
InChIInChI=1S/C19H16ClFN4O3/c1-10-7-25(9-22-10)14-5-4-12(24-19(14)27-2)18(26)23-13-8-28-15-6-3-11(20)17(21)16(13)15/h3-7,9,13H,8H2,1-2H3,(H,23,26)/t13-/m0/s1
InChIKeyUTTKPRISWKRTNJ-ZDUSSCGKSA-N
XLogP3.24
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-5-chloro-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide?
The IUPAC name of N-[(3R)-5-chloro-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide (CID 57404500) is N-[(3R)-5-chloro-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(3R)-5-chloro-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[(3R)-5-chloro-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide is COc1nc(C(=O)N[C@H]2COc3ccc(Cl)c(F)c32)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[(3R)-5-chloro-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide?
The InChIKey is UTTKPRISWKRTNJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16ClFN4O3/c1-10-7-25(9-22-10)14-5-4-12(24-19(14)27-2)18(26)23-13-8-28-15-6-3-11(20)17(21)16(13)15/h3-7,9,13H,8H2,1-2H3,(H,23,26)/t13-/m0/s1.
What are the key properties of N-[(3R)-5-chloro-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide?
N-[(3R)-5-chloro-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide has a molecular weight of 402.81 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-5-chloro-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-6-methoxy-5-(4-methylimidazol-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 57404500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).