1-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3,3-difluoropiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid

C22H27F2N5O5 — CID 168882156

IUPAC1-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3,3-difluoropiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2CCN(c3ccc(N4CCC(=O)NC4=O)cn3)CC2(F)F)CC1
InChIInChI=1S/C22H27F2N5O5/c1-21(19(32)33)6-10-27(11-7-21)18(31)15-4-8-28(13-22(15,23)24)16-3-2-14(12-25-16)29-9-5-17(30)26-20(29)34/h2-3,12,15H,4-11,13H2,1H3,(H,32,33)(H,26,30,34)
InChIKeyNGTQHCMNKIJWCQ-UHFFFAOYSA-N
MW479.48 g/mol
LogP1.70
Rot. Bonds4

About 1-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3,3-difluoropiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid

1-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3,3-difluoropiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 168882156) has the molecular formula C22H27F2N5O5 and a molecular weight of 479.48 g/mol. Its IUPAC name is 1-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3,3-difluoropiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3,3-difluoropiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID168882156
Molecular FormulaC22H27F2N5O5
Molecular Weight479.48 g/mol
Exact Mass479.20
IUPAC Name1-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3,3-difluoropiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2CCN(c3ccc(N4CCC(=O)NC4=O)cn3)CC2(F)F)CC1
InChIInChI=1S/C22H27F2N5O5/c1-21(19(32)33)6-10-27(11-7-21)18(31)15-4-8-28(13-22(15,23)24)16-3-2-14(12-25-16)29-9-5-17(30)26-20(29)34/h2-3,12,15H,4-11,13H2,1H3,(H,32,33)(H,26,30,34)
InChIKeyNGTQHCMNKIJWCQ-UHFFFAOYSA-N
XLogP1.70
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3,3-difluoropiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3,3-difluoropiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3,3-difluoropiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid (CID 168882156) is 1-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3,3-difluoropiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3,3-difluoropiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3,3-difluoropiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C2CCN(c3ccc(N4CCC(=O)NC4=O)cn3)CC2(F)F)CC1.
What is the InChIKey of 1-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3,3-difluoropiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is NGTQHCMNKIJWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O5/c1-21(19(32)33)6-10-27(11-7-21)18(31)15-4-8-28(13-22(15,23)24)16-3-2-14(12-25-16)29-9-5-17(30)26-20(29)34/h2-3,12,15H,4-11,13H2,1H3,(H,32,33)(H,26,30,34).
What are the key properties of 1-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3,3-difluoropiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid?
1-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3,3-difluoropiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 479.48 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3,3-difluoropiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 168882156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).