(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide

C24H19F3N4O3 — CID 177352009

About (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide

(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide (PubChem CID 177352009) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide
• PubChem CID: 177352009
• Molecular Formula: C24H19F3N4O3
• Molecular Weight: 468.44 g/mol
• Exact Mass: 468.14
• IUPAC Name: (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide
• SMILES: C[C@@H](NC(=O)[C@H](Cc1cccnc1)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ccc(F)cc1F
• InChI: InChI=1S/C24H19F3N4O3/c1-13(17-6-4-16(26)11-19(17)27)29-22(32)21(9-14-3-2-8-28-12-14)31-23(33)18-10-15(25)5-7-20(18)30-24(31)34/h2-8,10-13,21H,9H2,1H3,(H,29,32)(H,30,34)/t13-,21+/m1/s1
• InChIKey: DJTGJPSMSRFJMH-ASSNKEHSSA-N
• XLogP: 3.16
• TPSA: 96.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.44
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide?

The IUPAC name of (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide (CID 177352009) is (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide.

What is the SMILES notation for (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide?

The canonical SMILES for (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide is C[C@@H](NC(=O)[C@H](Cc1cccnc1)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ccc(F)cc1F.

What is the InChIKey of (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide?

The InChIKey is DJTGJPSMSRFJMH-ASSNKEHSSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c1-13(17-6-4-16(26)11-19(17)27)29-22(32)21(9-14-3-2-8-28-12-14)31-23(33)18-10-15(25)5-7-20(18)30-24(31)34/h2-8,10-13,21H,9H2,1H3,(H,29,32)(H,30,34)/t13-,21+/m1/s1.

What are the key properties of (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide?

(2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide has a molecular weight of 468.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 177352009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).