2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one

C21H18F2N4O3 — CID 136869681

IUPAC2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
SMILESCOc1ncccc1-c1cc(=O)[nH]c([C@@H]2CCN(C(=O)c3ccc(F)c(F)c3)C2)n1
InChIInChI=1S/C21H18F2N4O3/c1-30-20-14(3-2-7-24-20)17-10-18(28)26-19(25-17)13-6-8-27(11-13)21(29)12-4-5-15(22)16(23)9-12/h2-5,7,9-10,13H,6,8,11H2,1H3,(H,25,26,28)/t13-/m1/s1
InChIKeyWICAJSWIKSQNHV-CYBMUJFWSA-N
MW412.40 g/mol
LogP2.75
Rot. Bonds4

About 2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one

2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one (PubChem CID 136869681) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
PubChem CID136869681
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
SMILESCOc1ncccc1-c1cc(=O)[nH]c([C@@H]2CCN(C(=O)c3ccc(F)c(F)c3)C2)n1
InChIInChI=1S/C21H18F2N4O3/c1-30-20-14(3-2-7-24-20)17-10-18(28)26-19(25-17)13-6-8-27(11-13)21(29)12-4-5-15(22)16(23)9-12/h2-5,7,9-10,13H,6,8,11H2,1H3,(H,25,26,28)/t13-/m1/s1
InChIKeyWICAJSWIKSQNHV-CYBMUJFWSA-N
XLogP2.75
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[(3R)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136850305
2-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136869687
2-[(3R)-1-(2-methoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136850443
2-[(3S)-1-(2,5-dimethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136735402
2-[1-(2-ethoxybenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136881771
4-(2-methoxy-3-pyridinyl)-2-[(3S)-1-[2-(4-methylphenyl)acetyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136860843
2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one
CID 136881783
4-pyridin-2-yl-2-[(3R)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136735357
2-[(3S)-1-(2-oxo-1H-pyridine-4-carbonyl)pyrrolidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136682322
2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one
CID 136815683
2-[1-(2-methoxypyridine-4-carbonyl)piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136881541
4-(2-oxo-1H-pyridin-3-yl)-2-[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136881792

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one (CID 136869681) is 2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one is COc1ncccc1-c1cc(=O)[nH]c([C@@H]2CCN(C(=O)c3ccc(F)c(F)c3)C2)n1.
What is the InChIKey of 2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
The InChIKey is WICAJSWIKSQNHV-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c1-30-20-14(3-2-7-24-20)17-10-18(28)26-19(25-17)13-6-8-27(11-13)21(29)12-4-5-15(22)16(23)9-12/h2-5,7,9-10,13H,6,8,11H2,1H3,(H,25,26,28)/t13-/m1/s1.
What are the key properties of 2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one?
2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one has a molecular weight of 412.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]-4-(2-methoxy-3-pyridinyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136869681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).