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

C21H21F3N4O4 — CID 177351749

IUPAC(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-fluoro-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamide
SMILESC[C@H](NC(=O)[C@@H](CC(C)(C)F)n1c(=O)[nH]c2cccc(O)c2c1=O)c1ncc(F)cc1F
InChIInChI=1S/C21H21F3N4O4/c1-10(17-12(23)7-11(22)9-25-17)26-18(30)14(8-21(2,3)24)28-19(31)16-13(27-20(28)32)5-4-6-15(16)29/h4-7,9-10,14,29H,8H2,1-3H3,(H,26,30)(H,27,32)/t10-,14+/m0/s1
InChIKeySWCRYBZMPZKDLX-IINYFYTJSA-N
MW450.42 g/mol
LogP2.63
Rot. Bonds6

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

(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-fluoro-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamide (PubChem CID 177351749) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-fluoro-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-fluoro-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamide
PubChem CID177351749
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-fluoro-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamide
SMILESC[C@H](NC(=O)[C@@H](CC(C)(C)F)n1c(=O)[nH]c2cccc(O)c2c1=O)c1ncc(F)cc1F
InChIInChI=1S/C21H21F3N4O4/c1-10(17-12(23)7-11(22)9-25-17)26-18(30)14(8-21(2,3)24)28-19(31)16-13(27-20(28)32)5-4-6-15(16)29/h4-7,9-10,14,29H,8H2,1-3H3,(H,26,30)(H,27,32)/t10-,14+/m0/s1
InChIKeySWCRYBZMPZKDLX-IINYFYTJSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-fluoro-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamide?
The IUPAC name of (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-fluoro-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamide (CID 177351749) is (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-fluoro-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-fluoro-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-fluoro-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamide is C[C@H](NC(=O)[C@@H](CC(C)(C)F)n1c(=O)[nH]c2cccc(O)c2c1=O)c1ncc(F)cc1F.
What is the InChIKey of (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-fluoro-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamide?
The InChIKey is SWCRYBZMPZKDLX-IINYFYTJSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-10(17-12(23)7-11(22)9-25-17)26-18(30)14(8-21(2,3)24)28-19(31)16-13(27-20(28)32)5-4-6-15(16)29/h4-7,9-10,14,29H,8H2,1-3H3,(H,26,30)(H,27,32)/t10-,14+/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-fluoro-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamide?
(2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-fluoro-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamide has a molecular weight of 450.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-fluoro-2-(5-hydroxy-2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamide is sourced from PubChem (CID 177351749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).