(2R)-3-cyclopropyl-2-(5,6-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide

C21H18F4N4O3 — CID 177351836

IUPAC(2R)-3-cyclopropyl-2-(5,6-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide
SMILESC[C@H](NC(=O)[C@@H](CC1CC1)n1c(=O)[nH]c2ccc(F)c(F)c2c1=O)c1ncc(F)cc1F
InChIInChI=1S/C21H18F4N4O3/c1-9(18-13(24)7-11(22)8-26-18)27-19(30)15(6-10-2-3-10)29-20(31)16-14(28-21(29)32)5-4-12(23)17(16)25/h4-5,7-10,15H,2-3,6H2,1H3,(H,27,30)(H,28,32)/t9-,15+/m0/s1
InChIKeyWJIQYFALLVYFON-BJOHPYRUSA-N
MW450.39 g/mol
LogP2.86
Rot. Bonds6

About (2R)-3-cyclopropyl-2-(5,6-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide

(2R)-3-cyclopropyl-2-(5,6-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide (PubChem CID 177351836) has the molecular formula C21H18F4N4O3 and a molecular weight of 450.39 g/mol. Its IUPAC name is (2R)-3-cyclopropyl-2-(5,6-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-3-cyclopropyl-2-(5,6-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide
PubChem CID177351836
Molecular FormulaC21H18F4N4O3
Molecular Weight450.39 g/mol
Exact Mass450.13
IUPAC Name(2R)-3-cyclopropyl-2-(5,6-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide
SMILESC[C@H](NC(=O)[C@@H](CC1CC1)n1c(=O)[nH]c2ccc(F)c(F)c2c1=O)c1ncc(F)cc1F
InChIInChI=1S/C21H18F4N4O3/c1-9(18-13(24)7-11(22)8-26-18)27-19(30)15(6-10-2-3-10)29-20(31)16-14(28-21(29)32)5-4-12(23)17(16)25/h4-5,7-10,15H,2-3,6H2,1H3,(H,27,30)(H,28,32)/t9-,15+/m0/s1
InChIKeyWJIQYFALLVYFON-BJOHPYRUSA-N
XLogP2.86
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-3-cyclopropyl-2-(5,6-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopropyl-2-(5,6-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide?
The IUPAC name of (2R)-3-cyclopropyl-2-(5,6-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide (CID 177351836) is (2R)-3-cyclopropyl-2-(5,6-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide.
What is the SMILES notation for (2R)-3-cyclopropyl-2-(5,6-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide?
The canonical SMILES for (2R)-3-cyclopropyl-2-(5,6-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide is C[C@H](NC(=O)[C@@H](CC1CC1)n1c(=O)[nH]c2ccc(F)c(F)c2c1=O)c1ncc(F)cc1F.
What is the InChIKey of (2R)-3-cyclopropyl-2-(5,6-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide?
The InChIKey is WJIQYFALLVYFON-BJOHPYRUSA-N. The full InChI is InChI=1S/C21H18F4N4O3/c1-9(18-13(24)7-11(22)8-26-18)27-19(30)15(6-10-2-3-10)29-20(31)16-14(28-21(29)32)5-4-12(23)17(16)25/h4-5,7-10,15H,2-3,6H2,1H3,(H,27,30)(H,28,32)/t9-,15+/m0/s1.
What are the key properties of (2R)-3-cyclopropyl-2-(5,6-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide?
(2R)-3-cyclopropyl-2-(5,6-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide has a molecular weight of 450.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclopropyl-2-(5,6-difluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]propanamide is sourced from PubChem (CID 177351836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).