4,4-difluoro-1-methylpiperidine;1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid

C24H27F2N5O4 — CID 176715838

About 4,4-difluoro-1-methylpiperidine;1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid

4,4-difluoro-1-methylpiperidine;1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 176715838) has the molecular formula C24H27F2N5O4 and a molecular weight of 487.51 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpiperidine;1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4,4-difluoro-1-methylpiperidine;1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 176715838
• Molecular Formula: C24H27F2N5O4
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.20
• IUPAC Name: 4,4-difluoro-1-methylpiperidine;1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid
• SMILES: CN1CCC(F)(F)CC1.O=Cc1cnc2c(ccn2C2=CC=C(C(=O)NC3(C(=O)O)CC3)NC2)c1
• InChI: InChI=1S/C18H16N4O4.C6H11F2N/c23-10-11-7-12-3-6-22(15(12)20-8-11)13-1-2-14(19-9-13)16(24)21-18(4-5-18)17(25)26;1-9-4-2-6(7,8)3-5-9/h1-3,6-8,10,19H,4-5,9H2,(H,21,24)(H,25,26);2-5H2,1H3
• InChIKey: FDBZYHHYCPDTFI-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-methylpiperidine;1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of 4,4-difluoro-1-methylpiperidine;1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 176715838) is 4,4-difluoro-1-methylpiperidine;1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 4,4-difluoro-1-methylpiperidine;1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for 4,4-difluoro-1-methylpiperidine;1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid is CN1CCC(F)(F)CC1.O=Cc1cnc2c(ccn2C2=CC=C(C(=O)NC3(C(=O)O)CC3)NC2)c1.

What is the InChIKey of 4,4-difluoro-1-methylpiperidine;1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is FDBZYHHYCPDTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4.C6H11F2N/c23-10-11-7-12-3-6-22(15(12)20-8-11)13-1-2-14(19-9-13)16(24)21-18(4-5-18)17(25)26;1-9-4-2-6(7,8)3-5-9/h1-3,6-8,10,19H,4-5,9H2,(H,21,24)(H,25,26);2-5H2,1H3.

What are the key properties of 4,4-difluoro-1-methylpiperidine;1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid?

4,4-difluoro-1-methylpiperidine;1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 487.51 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-1-methylpiperidine;1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 176715838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).