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

C23H21F3N4O3 — CID 177351554

IUPAC(2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetamide
SMILESC[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2ccc(F)cc2c1=O)C12CC(C)(C1)C2)c1ncc(F)cc1F
InChIInChI=1S/C23H21F3N4O3/c1-11(17-15(26)6-13(25)7-27-17)28-19(31)18(23-8-22(2,9-23)10-23)30-20(32)14-5-12(24)3-4-16(14)29-21(30)33/h3-7,11,18H,8-10H2,1-2H3,(H,28,31)(H,29,33)/t11-,18-,22?,23?/m1/s1
InChIKeySBDWDOPUUKTEDO-DVXBHMNVSA-N
MW458.44 g/mol
LogP3.11
Rot. Bonds5

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

(2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetamide (PubChem CID 177351554) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 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)-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetamide
PubChem CID177351554
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name(2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetamide
SMILESC[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2ccc(F)cc2c1=O)C12CC(C)(C1)C2)c1ncc(F)cc1F
InChIInChI=1S/C23H21F3N4O3/c1-11(17-15(26)6-13(25)7-27-17)28-19(31)18(23-8-22(2,9-23)10-23)30-20(32)14-5-12(24)3-4-16(14)29-21(30)33/h3-7,11,18H,8-10H2,1-2H3,(H,28,31)(H,29,33)/t11-,18-,22?,23?/m1/s1
InChIKeySBDWDOPUUKTEDO-DVXBHMNVSA-N
XLogP3.11
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetamide 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)-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetamide?
The IUPAC name of (2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetamide (CID 177351554) is (2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetamide.
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)-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetamide?
The canonical SMILES for (2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetamide is C[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2ccc(F)cc2c1=O)C12CC(C)(C1)C2)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)-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetamide?
The InChIKey is SBDWDOPUUKTEDO-DVXBHMNVSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-11(17-15(26)6-13(25)7-27-17)28-19(31)18(23-8-22(2,9-23)10-23)30-20(32)14-5-12(24)3-4-16(14)29-21(30)33/h3-7,11,18H,8-10H2,1-2H3,(H,28,31)(H,29,33)/t11-,18-,22?,23?/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)-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetamide?
(2S)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetamide has a molecular weight of 458.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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)-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)acetamide is sourced from PubChem (CID 177351554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).