1-[1-(difluoromethyl)cyclopropyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxylic acid

C16H21F2N3O3 — CID 169126932

IUPAC1-[1-(difluoromethyl)cyclopropyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxylic acid
SMILESCN1CCC(Nc2cc(=O)n(C3(C(F)F)CC3)cc2C(=O)O)CC1
InChIInChI=1S/C16H21F2N3O3/c1-20-6-2-10(3-7-20)19-12-8-13(22)21(9-11(12)14(23)24)16(4-5-16)15(17)18/h8-10,15,19H,2-7H2,1H3,(H,23,24)
InChIKeyDWLVGWXUOHCCCW-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.81
Rot. Bonds5

About 1-[1-(difluoromethyl)cyclopropyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxylic acid

1-[1-(difluoromethyl)cyclopropyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxylic acid (PubChem CID 169126932) has the molecular formula C16H21F2N3O3 and a molecular weight of 341.36 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)cyclopropyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(difluoromethyl)cyclopropyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxylic acid
PubChem CID169126932
Molecular FormulaC16H21F2N3O3
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Name1-[1-(difluoromethyl)cyclopropyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxylic acid
SMILESCN1CCC(Nc2cc(=O)n(C3(C(F)F)CC3)cc2C(=O)O)CC1
InChIInChI=1S/C16H21F2N3O3/c1-20-6-2-10(3-7-20)19-12-8-13(22)21(9-11(12)14(23)24)16(4-5-16)15(17)18/h8-10,15,19H,2-7H2,1H3,(H,23,24)
InChIKeyDWLVGWXUOHCCCW-UHFFFAOYSA-N
XLogP1.81
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)cyclopropyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[1-(difluoromethyl)cyclopropyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxylic acid (CID 169126932) is 1-[1-(difluoromethyl)cyclopropyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(difluoromethyl)cyclopropyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[1-(difluoromethyl)cyclopropyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxylic acid is CN1CCC(Nc2cc(=O)n(C3(C(F)F)CC3)cc2C(=O)O)CC1.
What is the InChIKey of 1-[1-(difluoromethyl)cyclopropyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxylic acid?
The InChIKey is DWLVGWXUOHCCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O3/c1-20-6-2-10(3-7-20)19-12-8-13(22)21(9-11(12)14(23)24)16(4-5-16)15(17)18/h8-10,15,19H,2-7H2,1H3,(H,23,24).
What are the key properties of 1-[1-(difluoromethyl)cyclopropyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxylic acid?
1-[1-(difluoromethyl)cyclopropyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxylic acid has a molecular weight of 341.36 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)cyclopropyl]-4-[(1-methylpiperidin-4-yl)amino]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 169126932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).