3-fluoro-2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-2-(methylsulfonylmethyl)-4-pyrrolidin-1-ylbenzimidazol-5-yl]pyridine-4-carboxamide

C27H27F2N5O4S — CID 168988358

IUPAC3-fluoro-2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-2-(methylsulfonylmethyl)-4-pyrrolidin-1-ylbenzimidazol-5-yl]pyridine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(nc(CS(C)(=O)=O)n3C)c2N2CCCC2)c1F
InChIInChI=1S/C27H27F2N5O4S/c1-33-19-10-9-18(26(34-13-4-5-14-34)24(19)32-21(33)15-39(3,36)37)31-27(35)16-11-12-30-25(23(16)29)22-17(28)7-6-8-20(22)38-2/h6-12H,4-5,13-15H2,1-3H3,(H,31,35)
InChIKeyDVSRSTHTKNANQZ-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.32
Rot. Bonds7

About 3-fluoro-2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-2-(methylsulfonylmethyl)-4-pyrrolidin-1-ylbenzimidazol-5-yl]pyridine-4-carboxamide

3-fluoro-2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-2-(methylsulfonylmethyl)-4-pyrrolidin-1-ylbenzimidazol-5-yl]pyridine-4-carboxamide (PubChem CID 168988358) has the molecular formula C27H27F2N5O4S and a molecular weight of 555.61 g/mol. Its IUPAC name is 3-fluoro-2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-2-(methylsulfonylmethyl)-4-pyrrolidin-1-ylbenzimidazol-5-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-2-(methylsulfonylmethyl)-4-pyrrolidin-1-ylbenzimidazol-5-yl]pyridine-4-carboxamide
PubChem CID168988358
Molecular FormulaC27H27F2N5O4S
Molecular Weight555.61 g/mol
Exact Mass555.18
IUPAC Name3-fluoro-2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-2-(methylsulfonylmethyl)-4-pyrrolidin-1-ylbenzimidazol-5-yl]pyridine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(nc(CS(C)(=O)=O)n3C)c2N2CCCC2)c1F
InChIInChI=1S/C27H27F2N5O4S/c1-33-19-10-9-18(26(34-13-4-5-14-34)24(19)32-21(33)15-39(3,36)37)31-27(35)16-11-12-30-25(23(16)29)22-17(28)7-6-8-20(22)38-2/h6-12H,4-5,13-15H2,1-3H3,(H,31,35)
InChIKeyDVSRSTHTKNANQZ-UHFFFAOYSA-N
XLogP4.32
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-2-(methylsulfonylmethyl)-4-pyrrolidin-1-ylbenzimidazol-5-yl]pyridine-4-carboxamide?
The IUPAC name of 3-fluoro-2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-2-(methylsulfonylmethyl)-4-pyrrolidin-1-ylbenzimidazol-5-yl]pyridine-4-carboxamide (CID 168988358) is 3-fluoro-2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-2-(methylsulfonylmethyl)-4-pyrrolidin-1-ylbenzimidazol-5-yl]pyridine-4-carboxamide.
What is the SMILES notation for 3-fluoro-2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-2-(methylsulfonylmethyl)-4-pyrrolidin-1-ylbenzimidazol-5-yl]pyridine-4-carboxamide?
The canonical SMILES for 3-fluoro-2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-2-(methylsulfonylmethyl)-4-pyrrolidin-1-ylbenzimidazol-5-yl]pyridine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(nc(CS(C)(=O)=O)n3C)c2N2CCCC2)c1F.
What is the InChIKey of 3-fluoro-2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-2-(methylsulfonylmethyl)-4-pyrrolidin-1-ylbenzimidazol-5-yl]pyridine-4-carboxamide?
The InChIKey is DVSRSTHTKNANQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4S/c1-33-19-10-9-18(26(34-13-4-5-14-34)24(19)32-21(33)15-39(3,36)37)31-27(35)16-11-12-30-25(23(16)29)22-17(28)7-6-8-20(22)38-2/h6-12H,4-5,13-15H2,1-3H3,(H,31,35).
What are the key properties of 3-fluoro-2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-2-(methylsulfonylmethyl)-4-pyrrolidin-1-ylbenzimidazol-5-yl]pyridine-4-carboxamide?
3-fluoro-2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-2-(methylsulfonylmethyl)-4-pyrrolidin-1-ylbenzimidazol-5-yl]pyridine-4-carboxamide has a molecular weight of 555.61 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-2-(methylsulfonylmethyl)-4-pyrrolidin-1-ylbenzimidazol-5-yl]pyridine-4-carboxamide is sourced from PubChem (CID 168988358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).