[(2R,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-pyridin-3-ylmethanone

C22H19F2N3O — CID 171984662

IUPAC[(2R,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-pyridin-3-ylmethanone
SMILESC[C@@H]1C[C@H](Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1cccnc1
InChIInChI=1S/C22H19F2N3O/c1-14-11-20(26-18-7-4-16(23)5-8-18)19-12-17(24)6-9-21(19)27(14)22(28)15-3-2-10-25-13-15/h2-10,12-14,20,26H,11H2,1H3/t14-,20+/m1/s1
InChIKeyIOPWBFJSUVBFEJ-VLIAUNLRSA-N
MW379.41 g/mol
LogP4.95
Rot. Bonds3

About [(2R,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-pyridin-3-ylmethanone

[(2R,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-pyridin-3-ylmethanone (PubChem CID 171984662) has the molecular formula C22H19F2N3O and a molecular weight of 379.41 g/mol. Its IUPAC name is [(2R,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(2R,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-pyridin-3-ylmethanone
PubChem CID171984662
Molecular FormulaC22H19F2N3O
Molecular Weight379.41 g/mol
Exact Mass379.15
IUPAC Name[(2R,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-pyridin-3-ylmethanone
SMILESC[C@@H]1C[C@H](Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1cccnc1
InChIInChI=1S/C22H19F2N3O/c1-14-11-20(26-18-7-4-16(23)5-8-18)19-12-17(24)6-9-21(19)27(14)22(28)15-3-2-10-25-13-15/h2-10,12-14,20,26H,11H2,1H3/t14-,20+/m1/s1
InChIKeyIOPWBFJSUVBFEJ-VLIAUNLRSA-N
XLogP4.95
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(2R,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-pyridin-3-ylmethanone (CID 171984662) is [(2R,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(2R,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(2R,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-pyridin-3-ylmethanone is C[C@@H]1C[C@H](Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1cccnc1.
What is the InChIKey of [(2R,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is IOPWBFJSUVBFEJ-VLIAUNLRSA-N. The full InChI is InChI=1S/C22H19F2N3O/c1-14-11-20(26-18-7-4-16(23)5-8-18)19-12-17(24)6-9-21(19)27(14)22(28)15-3-2-10-25-13-15/h2-10,12-14,20,26H,11H2,1H3/t14-,20+/m1/s1.
What are the key properties of [(2R,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-pyridin-3-ylmethanone?
[(2R,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 379.41 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 171984662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).