5-fluoro-N-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-6-[(6-fluoro-2-pyridinyl)methylsulfonyl]-4-methylpyridin-3-amine

C24H27F3N4O2S — CID 158181090

IUPAC5-fluoro-N-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-6-[(6-fluoro-2-pyridinyl)methylsulfonyl]-4-methylpyridin-3-amine
SMILESCc1c(NCc2c(F)cccc2CN(C)C(C)C)cnc(S(=O)(=O)Cc2cccc(F)n2)c1F
InChIInChI=1S/C24H27F3N4O2S/c1-15(2)31(4)13-17-7-5-9-20(25)19(17)11-28-21-12-29-24(23(27)16(21)3)34(32,33)14-18-8-6-10-22(26)30-18/h5-10,12,15,28H,11,13-14H2,1-4H3
InChIKeyFYPIDKFBDQUWDF-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.63
Rot. Bonds9

About 5-fluoro-N-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-6-[(6-fluoro-2-pyridinyl)methylsulfonyl]-4-methylpyridin-3-amine

5-fluoro-N-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-6-[(6-fluoro-2-pyridinyl)methylsulfonyl]-4-methylpyridin-3-amine (PubChem CID 158181090) has the molecular formula C24H27F3N4O2S and a molecular weight of 492.57 g/mol. Its IUPAC name is 5-fluoro-N-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-6-[(6-fluoro-2-pyridinyl)methylsulfonyl]-4-methylpyridin-3-amine.

Molecular Properties

Compound Name5-fluoro-N-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-6-[(6-fluoro-2-pyridinyl)methylsulfonyl]-4-methylpyridin-3-amine
PubChem CID158181090
Molecular FormulaC24H27F3N4O2S
Molecular Weight492.57 g/mol
Exact Mass492.18
IUPAC Name5-fluoro-N-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-6-[(6-fluoro-2-pyridinyl)methylsulfonyl]-4-methylpyridin-3-amine
SMILESCc1c(NCc2c(F)cccc2CN(C)C(C)C)cnc(S(=O)(=O)Cc2cccc(F)n2)c1F
InChIInChI=1S/C24H27F3N4O2S/c1-15(2)31(4)13-17-7-5-9-20(25)19(17)11-28-21-12-29-24(23(27)16(21)3)34(32,33)14-18-8-6-10-22(26)30-18/h5-10,12,15,28H,11,13-14H2,1-4H3
InChIKeyFYPIDKFBDQUWDF-UHFFFAOYSA-N
XLogP4.63
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-N-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-6-[(6-fluoro-2-pyridinyl)methylsulfonyl]-4-methylpyridin-3-amine?
The IUPAC name of 5-fluoro-N-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-6-[(6-fluoro-2-pyridinyl)methylsulfonyl]-4-methylpyridin-3-amine (CID 158181090) is 5-fluoro-N-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-6-[(6-fluoro-2-pyridinyl)methylsulfonyl]-4-methylpyridin-3-amine.
What is the SMILES notation for 5-fluoro-N-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-6-[(6-fluoro-2-pyridinyl)methylsulfonyl]-4-methylpyridin-3-amine?
The canonical SMILES for 5-fluoro-N-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-6-[(6-fluoro-2-pyridinyl)methylsulfonyl]-4-methylpyridin-3-amine is Cc1c(NCc2c(F)cccc2CN(C)C(C)C)cnc(S(=O)(=O)Cc2cccc(F)n2)c1F.
What is the InChIKey of 5-fluoro-N-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-6-[(6-fluoro-2-pyridinyl)methylsulfonyl]-4-methylpyridin-3-amine?
The InChIKey is FYPIDKFBDQUWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2S/c1-15(2)31(4)13-17-7-5-9-20(25)19(17)11-28-21-12-29-24(23(27)16(21)3)34(32,33)14-18-8-6-10-22(26)30-18/h5-10,12,15,28H,11,13-14H2,1-4H3.
What are the key properties of 5-fluoro-N-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-6-[(6-fluoro-2-pyridinyl)methylsulfonyl]-4-methylpyridin-3-amine?
5-fluoro-N-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-6-[(6-fluoro-2-pyridinyl)methylsulfonyl]-4-methylpyridin-3-amine has a molecular weight of 492.57 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-6-[(6-fluoro-2-pyridinyl)methylsulfonyl]-4-methylpyridin-3-amine is sourced from PubChem (CID 158181090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).