3-[[(4R)-7-(2,4-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

C23H21F2N3O3 — CID 118597694

IUPAC3-[[(4R)-7-(2,4-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESCN(c1ccc2c(c1)OCC[C@H]2CNc1cnccc1C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C23H21F2N3O3/c1-28(21-5-2-15(24)10-19(21)25)16-3-4-17-14(7-9-31-22(17)11-16)12-27-20-13-26-8-6-18(20)23(29)30/h2-6,8,10-11,13-14,27H,7,9,12H2,1H3,(H,29,30)/t14-/m0/s1
InChIKeyICFHXWKCCKRLJE-AWEZNQCLSA-N
MW425.44 g/mol
LogP4.80
Rot. Bonds6

About 3-[[(4R)-7-(2,4-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

3-[[(4R)-7-(2,4-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118597694) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-[[(4R)-7-(2,4-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(4R)-7-(2,4-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID118597694
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name3-[[(4R)-7-(2,4-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESCN(c1ccc2c(c1)OCC[C@H]2CNc1cnccc1C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C23H21F2N3O3/c1-28(21-5-2-15(24)10-19(21)25)16-3-4-17-14(7-9-31-22(17)11-16)12-27-20-13-26-8-6-18(20)23(29)30/h2-6,8,10-11,13-14,27H,7,9,12H2,1H3,(H,29,30)/t14-/m0/s1
InChIKeyICFHXWKCCKRLJE-AWEZNQCLSA-N
XLogP4.80
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-7-(2,4-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(4R)-7-(2,4-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 118597694) is 3-[[(4R)-7-(2,4-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(4R)-7-(2,4-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(4R)-7-(2,4-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is CN(c1ccc2c(c1)OCC[C@H]2CNc1cnccc1C(=O)O)c1ccc(F)cc1F.
What is the InChIKey of 3-[[(4R)-7-(2,4-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is ICFHXWKCCKRLJE-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c1-28(21-5-2-15(24)10-19(21)25)16-3-4-17-14(7-9-31-22(17)11-16)12-27-20-13-26-8-6-18(20)23(29)30/h2-6,8,10-11,13-14,27H,7,9,12H2,1H3,(H,29,30)/t14-/m0/s1.
What are the key properties of 3-[[(4R)-7-(2,4-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(4R)-7-(2,4-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 425.44 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-7-(2,4-difluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118597694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).