2-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-6-methylpyridin-4-amine

C19H18F6N2O2S — CID 175411889

IUPAC2-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-6-methylpyridin-4-amine
SMILESCc1cc(N[C@H](C)c2cccc(S(=O)(=O)C(F)(F)F)c2F)cc(C2(C(F)F)CC2)n1
InChIInChI=1S/C19H18F6N2O2S/c1-10-8-12(9-15(26-10)18(6-7-18)17(21)22)27-11(2)13-4-3-5-14(16(13)20)30(28,29)19(23,24)25/h3-5,8-9,11,17H,6-7H2,1-2H3,(H,26,27)/t11-/m1/s1
InChIKeyGADAJKMLPHZTEY-LLVKDONJSA-N
MW452.42 g/mol
LogP5.29
Rot. Bonds6

About 2-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-6-methylpyridin-4-amine

2-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-6-methylpyridin-4-amine (PubChem CID 175411889) has the molecular formula C19H18F6N2O2S and a molecular weight of 452.42 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-6-methylpyridin-4-amine.

Molecular Properties

Compound Name2-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-6-methylpyridin-4-amine
PubChem CID175411889
Molecular FormulaC19H18F6N2O2S
Molecular Weight452.42 g/mol
Exact Mass452.10
IUPAC Name2-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-6-methylpyridin-4-amine
SMILESCc1cc(N[C@H](C)c2cccc(S(=O)(=O)C(F)(F)F)c2F)cc(C2(C(F)F)CC2)n1
InChIInChI=1S/C19H18F6N2O2S/c1-10-8-12(9-15(26-10)18(6-7-18)17(21)22)27-11(2)13-4-3-5-14(16(13)20)30(28,29)19(23,24)25/h3-5,8-9,11,17H,6-7H2,1-2H3,(H,26,27)/t11-/m1/s1
InChIKeyGADAJKMLPHZTEY-LLVKDONJSA-N
XLogP5.29
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-6-methylpyridin-4-amine?
The IUPAC name of 2-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-6-methylpyridin-4-amine (CID 175411889) is 2-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-6-methylpyridin-4-amine.
What is the SMILES notation for 2-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-6-methylpyridin-4-amine?
The canonical SMILES for 2-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-6-methylpyridin-4-amine is Cc1cc(N[C@H](C)c2cccc(S(=O)(=O)C(F)(F)F)c2F)cc(C2(C(F)F)CC2)n1.
What is the InChIKey of 2-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-6-methylpyridin-4-amine?
The InChIKey is GADAJKMLPHZTEY-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18F6N2O2S/c1-10-8-12(9-15(26-10)18(6-7-18)17(21)22)27-11(2)13-4-3-5-14(16(13)20)30(28,29)19(23,24)25/h3-5,8-9,11,17H,6-7H2,1-2H3,(H,26,27)/t11-/m1/s1.
What are the key properties of 2-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-6-methylpyridin-4-amine?
2-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-6-methylpyridin-4-amine has a molecular weight of 452.42 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[2-fluoro-3-(trifluoromethylsulfonyl)phenyl]ethyl]-6-methylpyridin-4-amine is sourced from PubChem (CID 175411889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).