[5-[[3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carbonyl]amino]-1-methyl-4-pyrrolidin-1-ylbenzimidazol-2-yl]methyl-oxosulfanium

C26H24F2N5O3S+ — CID 174097479

IUPAC[5-[[3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carbonyl]amino]-1-methyl-4-pyrrolidin-1-ylbenzimidazol-2-yl]methyl-oxosulfanium
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(nc(C[S+]=O)n3C)c2N2CCCC2)c1F
InChIInChI=1S/C26H23F2N5O3S/c1-32-18-9-8-17(25(33-12-3-4-13-33)23(18)31-20(32)14-37-35)30-26(34)15-10-11-29-24(22(15)28)21-16(27)6-5-7-19(21)36-2/h5-11H,3-4,12-14H2,1-2H3/p+1
InChIKeyGCHLPMADHWUHRC-UHFFFAOYSA-O
MW524.57 g/mol
LogP4.70
Rot. Bonds7

About [5-[[3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carbonyl]amino]-1-methyl-4-pyrrolidin-1-ylbenzimidazol-2-yl]methyl-oxosulfanium

[5-[[3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carbonyl]amino]-1-methyl-4-pyrrolidin-1-ylbenzimidazol-2-yl]methyl-oxosulfanium (PubChem CID 174097479) has the molecular formula C26H24F2N5O3S+ and a molecular weight of 524.57 g/mol. Its IUPAC name is [5-[[3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carbonyl]amino]-1-methyl-4-pyrrolidin-1-ylbenzimidazol-2-yl]methyl-oxosulfanium.

Molecular Properties

Compound Name[5-[[3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carbonyl]amino]-1-methyl-4-pyrrolidin-1-ylbenzimidazol-2-yl]methyl-oxosulfanium
PubChem CID174097479
Molecular FormulaC26H24F2N5O3S+
Molecular Weight524.57 g/mol
Exact Mass524.16
IUPAC Name[5-[[3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carbonyl]amino]-1-methyl-4-pyrrolidin-1-ylbenzimidazol-2-yl]methyl-oxosulfanium
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(nc(C[S+]=O)n3C)c2N2CCCC2)c1F
InChIInChI=1S/C26H23F2N5O3S/c1-32-18-9-8-17(25(33-12-3-4-13-33)23(18)31-20(32)14-37-35)30-26(34)15-10-11-29-24(22(15)28)21-16(27)6-5-7-19(21)36-2/h5-11H,3-4,12-14H2,1-2H3/p+1
InChIKeyGCHLPMADHWUHRC-UHFFFAOYSA-O
XLogP4.70
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[[3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carbonyl]amino]-1-methyl-4-pyrrolidin-1-ylbenzimidazol-2-yl]methyl-oxosulfanium?
The IUPAC name of [5-[[3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carbonyl]amino]-1-methyl-4-pyrrolidin-1-ylbenzimidazol-2-yl]methyl-oxosulfanium (CID 174097479) is [5-[[3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carbonyl]amino]-1-methyl-4-pyrrolidin-1-ylbenzimidazol-2-yl]methyl-oxosulfanium.
What is the SMILES notation for [5-[[3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carbonyl]amino]-1-methyl-4-pyrrolidin-1-ylbenzimidazol-2-yl]methyl-oxosulfanium?
The canonical SMILES for [5-[[3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carbonyl]amino]-1-methyl-4-pyrrolidin-1-ylbenzimidazol-2-yl]methyl-oxosulfanium is COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(nc(C[S+]=O)n3C)c2N2CCCC2)c1F.
What is the InChIKey of [5-[[3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carbonyl]amino]-1-methyl-4-pyrrolidin-1-ylbenzimidazol-2-yl]methyl-oxosulfanium?
The InChIKey is GCHLPMADHWUHRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23F2N5O3S/c1-32-18-9-8-17(25(33-12-3-4-13-33)23(18)31-20(32)14-37-35)30-26(34)15-10-11-29-24(22(15)28)21-16(27)6-5-7-19(21)36-2/h5-11H,3-4,12-14H2,1-2H3/p+1.
What are the key properties of [5-[[3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carbonyl]amino]-1-methyl-4-pyrrolidin-1-ylbenzimidazol-2-yl]methyl-oxosulfanium?
[5-[[3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carbonyl]amino]-1-methyl-4-pyrrolidin-1-ylbenzimidazol-2-yl]methyl-oxosulfanium has a molecular weight of 524.57 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carbonyl]amino]-1-methyl-4-pyrrolidin-1-ylbenzimidazol-2-yl]methyl-oxosulfanium is sourced from PubChem (CID 174097479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).