(2R)-3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide

C23H21F3N4O3 — CID 177351915

About (2R)-3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide

(2R)-3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide (PubChem CID 177351915) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is (2R)-3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
• PubChem CID: 177351915
• Molecular Formula: C23H21F3N4O3
• Molecular Weight: 458.44 g/mol
• Exact Mass: 458.16
• IUPAC Name: (2R)-3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
• SMILES: C[C@@H](NC(=O)[C@@H](CC12CC(C1)C2)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ncc(F)cc1F
• InChI: InChI=1S/C23H21F3N4O3/c1-11(19-16(26)5-14(25)10-27-19)28-20(31)18(9-23-6-12(7-23)8-23)30-21(32)15-4-13(24)2-3-17(15)29-22(30)33/h2-5,10-12,18H,6-9H2,1H3,(H,28,31)(H,29,33)/t11-,12?,18-,23?/m1/s1
• InChIKey: VNBFQXCXIJRANH-XMTIYIKLSA-N
• XLogP: 3.11
• TPSA: 96.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.44
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide?

The IUPAC name of (2R)-3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide (CID 177351915) is (2R)-3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide.

What is the SMILES notation for (2R)-3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide?

The canonical SMILES for (2R)-3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide is C[C@@H](NC(=O)[C@@H](CC12CC(C1)C2)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ncc(F)cc1F.

What is the InChIKey of (2R)-3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide?

The InChIKey is VNBFQXCXIJRANH-XMTIYIKLSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-11(19-16(26)5-14(25)10-27-19)28-20(31)18(9-23-6-12(7-23)8-23)30-21(32)15-4-13(24)2-3-17(15)29-22(30)33/h2-5,10-12,18H,6-9H2,1H3,(H,28,31)(H,29,33)/t11-,12?,18-,23?/m1/s1.

What are the key properties of (2R)-3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide?

(2R)-3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide has a molecular weight of 458.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 177351915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).