6-[2,6-difluoro-4-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoropyridine-2-carboxylic acid

C25H19F3N2O4 — CID 70655924

IUPAC6-[2,6-difluoro-4-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(F)c(-c2c(F)cc(C3=CCN(C(=O)OCc4ccccc4)CC3)cc2F)n1
InChIInChI=1S/C25H19F3N2O4/c26-18-6-7-21(24(31)32)29-23(18)22-19(27)12-17(13-20(22)28)16-8-10-30(11-9-16)25(33)34-14-15-4-2-1-3-5-15/h1-8,12-13H,9-11,14H2,(H,31,32)
InChIKeyQLIUHNIQEFEGOK-UHFFFAOYSA-N
MW468.43 g/mol
LogP5.29
Rot. Bonds5

About 6-[2,6-difluoro-4-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoropyridine-2-carboxylic acid

6-[2,6-difluoro-4-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoropyridine-2-carboxylic acid (PubChem CID 70655924) has the molecular formula C25H19F3N2O4 and a molecular weight of 468.43 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2,6-difluoro-4-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoropyridine-2-carboxylic acid
PubChem CID70655924
Molecular FormulaC25H19F3N2O4
Molecular Weight468.43 g/mol
Exact Mass468.13
IUPAC Name6-[2,6-difluoro-4-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(F)c(-c2c(F)cc(C3=CCN(C(=O)OCc4ccccc4)CC3)cc2F)n1
InChIInChI=1S/C25H19F3N2O4/c26-18-6-7-21(24(31)32)29-23(18)22-19(27)12-17(13-20(22)28)16-8-10-30(11-9-16)25(33)34-14-15-4-2-1-3-5-15/h1-8,12-13H,9-11,14H2,(H,31,32)
InChIKeyQLIUHNIQEFEGOK-UHFFFAOYSA-N
XLogP5.29
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoropyridine-2-carboxylic acid?
The IUPAC name of 6-[2,6-difluoro-4-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoropyridine-2-carboxylic acid (CID 70655924) is 6-[2,6-difluoro-4-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2,6-difluoro-4-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 6-[2,6-difluoro-4-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoropyridine-2-carboxylic acid is O=C(O)c1ccc(F)c(-c2c(F)cc(C3=CCN(C(=O)OCc4ccccc4)CC3)cc2F)n1.
What is the InChIKey of 6-[2,6-difluoro-4-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoropyridine-2-carboxylic acid?
The InChIKey is QLIUHNIQEFEGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O4/c26-18-6-7-21(24(31)32)29-23(18)22-19(27)12-17(13-20(22)28)16-8-10-30(11-9-16)25(33)34-14-15-4-2-1-3-5-15/h1-8,12-13H,9-11,14H2,(H,31,32).
What are the key properties of 6-[2,6-difluoro-4-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoropyridine-2-carboxylic acid?
6-[2,6-difluoro-4-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoropyridine-2-carboxylic acid has a molecular weight of 468.43 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-4-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 70655924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).