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

C21H21F3N4O4 — CID 177351571

IUPAC(2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-4-hydroxy-4-methylpentanamide
SMILESC[C@@H](NC(=O)[C@H](CC(C)(C)O)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ncc(F)cc1F
InChIInChI=1S/C21H21F3N4O4/c1-10(17-14(24)7-12(23)9-25-17)26-18(29)16(8-21(2,3)32)28-19(30)13-6-11(22)4-5-15(13)27-20(28)31/h4-7,9-10,16,32H,8H2,1-3H3,(H,26,29)(H,27,31)/t10-,16+/m1/s1
InChIKeyZMRHSBDNFBFRMC-HWPZZCPQSA-N
MW450.42 g/mol
LogP2.08
Rot. Bonds6

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

(2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-4-hydroxy-4-methylpentanamide (PubChem CID 177351571) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-4-hydroxy-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-4-hydroxy-4-methylpentanamide
PubChem CID177351571
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name(2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-4-hydroxy-4-methylpentanamide
SMILESC[C@@H](NC(=O)[C@H](CC(C)(C)O)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ncc(F)cc1F
InChIInChI=1S/C21H21F3N4O4/c1-10(17-14(24)7-12(23)9-25-17)26-18(29)16(8-21(2,3)32)28-19(30)13-6-11(22)4-5-15(13)27-20(28)31/h4-7,9-10,16,32H,8H2,1-3H3,(H,26,29)(H,27,31)/t10-,16+/m1/s1
InChIKeyZMRHSBDNFBFRMC-HWPZZCPQSA-N
XLogP2.08
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-4-hydroxy-4-methylpentanamide?
The IUPAC name of (2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-4-hydroxy-4-methylpentanamide (CID 177351571) is (2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-4-hydroxy-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-4-hydroxy-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-4-hydroxy-4-methylpentanamide is C[C@@H](NC(=O)[C@H](CC(C)(C)O)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ncc(F)cc1F.
What is the InChIKey of (2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-4-hydroxy-4-methylpentanamide?
The InChIKey is ZMRHSBDNFBFRMC-HWPZZCPQSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-10(17-14(24)7-12(23)9-25-17)26-18(29)16(8-21(2,3)32)28-19(30)13-6-11(22)4-5-15(13)27-20(28)31/h4-7,9-10,16,32H,8H2,1-3H3,(H,26,29)(H,27,31)/t10-,16+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-4-hydroxy-4-methylpentanamide?
(2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-4-hydroxy-4-methylpentanamide has a molecular weight of 450.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-4-hydroxy-4-methylpentanamide is sourced from PubChem (CID 177351571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).