6-[[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]methylamino]pyridine-3-carbonitrile

C24H21FN6O2S — CID 154705426

IUPAC6-[[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]methylamino]pyridine-3-carbonitrile
SMILESCNCc1cc(-c2c(F)cccc2CNc2ccc(C#N)cn2)n(S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C24H21FN6O2S/c1-27-12-18-10-22(31(16-18)34(32,33)20-5-3-9-28-15-20)24-19(4-2-6-21(24)25)14-30-23-8-7-17(11-26)13-29-23/h2-10,13,15-16,27H,12,14H2,1H3,(H,29,30)
InChIKeyITKMCDRWCPNQRN-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.52
Rot. Bonds8

About 6-[[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]methylamino]pyridine-3-carbonitrile

6-[[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]methylamino]pyridine-3-carbonitrile (PubChem CID 154705426) has the molecular formula C24H21FN6O2S and a molecular weight of 476.54 g/mol. Its IUPAC name is 6-[[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]methylamino]pyridine-3-carbonitrile
PubChem CID154705426
Molecular FormulaC24H21FN6O2S
Molecular Weight476.54 g/mol
Exact Mass476.14
IUPAC Name6-[[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]methylamino]pyridine-3-carbonitrile
SMILESCNCc1cc(-c2c(F)cccc2CNc2ccc(C#N)cn2)n(S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C24H21FN6O2S/c1-27-12-18-10-22(31(16-18)34(32,33)20-5-3-9-28-15-20)24-19(4-2-6-21(24)25)14-30-23-8-7-17(11-26)13-29-23/h2-10,13,15-16,27H,12,14H2,1H3,(H,29,30)
InChIKeyITKMCDRWCPNQRN-UHFFFAOYSA-N
XLogP3.52
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]methylamino]pyridine-3-carbonitrile (CID 154705426) is 6-[[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]methylamino]pyridine-3-carbonitrile is CNCc1cc(-c2c(F)cccc2CNc2ccc(C#N)cn2)n(S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of 6-[[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]methylamino]pyridine-3-carbonitrile?
The InChIKey is ITKMCDRWCPNQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2S/c1-27-12-18-10-22(31(16-18)34(32,33)20-5-3-9-28-15-20)24-19(4-2-6-21(24)25)14-30-23-8-7-17(11-26)13-29-23/h2-10,13,15-16,27H,12,14H2,1H3,(H,29,30).
What are the key properties of 6-[[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]methylamino]pyridine-3-carbonitrile?
6-[[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]methylamino]pyridine-3-carbonitrile has a molecular weight of 476.54 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-fluoro-2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 154705426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).