(2R)-3-(2-bicyclo[2.1.1]hexanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide

C25H23F4N3O2 — CID 177350396

About (2R)-3-(2-bicyclo[2.1.1]hexanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide

(2R)-3-(2-bicyclo[2.1.1]hexanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide (PubChem CID 177350396) has the molecular formula C25H23F4N3O2 and a molecular weight of 473.47 g/mol. Its IUPAC name is (2R)-3-(2-bicyclo[2.1.1]hexanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-3-(2-bicyclo[2.1.1]hexanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide
• PubChem CID: 177350396
• Molecular Formula: C25H23F4N3O2
• Molecular Weight: 473.47 g/mol
• Exact Mass: 473.17
• IUPAC Name: (2R)-3-(2-bicyclo[2.1.1]hexanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide
• SMILES: C[C@@H](NC(=O)[C@H](CC1CC2CC1C2)c1c(F)c2cc(F)ccc2[nH]c1=O)c1ncc(F)cc1F
• InChI: InChI=1S/C25H23F4N3O2/c1-11(23-19(28)9-16(27)10-30-23)31-24(33)18(7-14-6-12-4-13(14)5-12)21-22(29)17-8-15(26)2-3-20(17)32-25(21)34/h2-3,8-14,18H,4-7H2,1H3,(H,31,33)(H,32,34)/t11-,12?,13?,14?,18-/m1/s1
• InChIKey: LBZFSJGLCQFSHT-YTXHNYOWSA-N
• XLogP: 4.88
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.47
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-bicyclo[2.1.1]hexanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide?

The IUPAC name of (2R)-3-(2-bicyclo[2.1.1]hexanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide (CID 177350396) is (2R)-3-(2-bicyclo[2.1.1]hexanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide.

What is the SMILES notation for (2R)-3-(2-bicyclo[2.1.1]hexanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide?

The canonical SMILES for (2R)-3-(2-bicyclo[2.1.1]hexanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide is C[C@@H](NC(=O)[C@H](CC1CC2CC1C2)c1c(F)c2cc(F)ccc2[nH]c1=O)c1ncc(F)cc1F.

What is the InChIKey of (2R)-3-(2-bicyclo[2.1.1]hexanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide?

The InChIKey is LBZFSJGLCQFSHT-YTXHNYOWSA-N. The full InChI is InChI=1S/C25H23F4N3O2/c1-11(23-19(28)9-16(27)10-30-23)31-24(33)18(7-14-6-12-4-13(14)5-12)21-22(29)17-8-15(26)2-3-20(17)32-25(21)34/h2-3,8-14,18H,4-7H2,1H3,(H,31,33)(H,32,34)/t11-,12?,13?,14?,18-/m1/s1.

What are the key properties of (2R)-3-(2-bicyclo[2.1.1]hexanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide?

(2R)-3-(2-bicyclo[2.1.1]hexanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide has a molecular weight of 473.47 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(2-bicyclo[2.1.1]hexanyl)-2-(4,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide is sourced from PubChem (CID 177350396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).