2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one

C20H17FN4O3 — CID 136815683

IUPAC2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one
SMILESO=C(c1cccc(F)c1)N1CC[C@H](c2nc(-c3ccc[nH]c3=O)cc(=O)[nH]2)C1
InChIInChI=1S/C20H17FN4O3/c21-14-4-1-3-12(9-14)20(28)25-8-6-13(11-25)18-23-16(10-17(26)24-18)15-5-2-7-22-19(15)27/h1-5,7,9-10,13H,6,8,11H2,(H,22,27)(H,23,24,26)/t13-/m0/s1
InChIKeyBKCNOQRBTUBPDT-ZDUSSCGKSA-N
MW380.38 g/mol
LogP1.89
Rot. Bonds3

About 2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one

2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one (PubChem CID 136815683) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one
PubChem CID136815683
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one
SMILESO=C(c1cccc(F)c1)N1CC[C@H](c2nc(-c3ccc[nH]c3=O)cc(=O)[nH]2)C1
InChIInChI=1S/C20H17FN4O3/c21-14-4-1-3-12(9-14)20(28)25-8-6-13(11-25)18-23-16(10-17(26)24-18)15-5-2-7-22-19(15)27/h1-5,7,9-10,13H,6,8,11H2,(H,22,27)(H,23,24,26)/t13-/m0/s1
InChIKeyBKCNOQRBTUBPDT-ZDUSSCGKSA-N
XLogP1.89
TPSA98.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one (CID 136815683) is 2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one is O=C(c1cccc(F)c1)N1CC[C@H](c2nc(-c3ccc[nH]c3=O)cc(=O)[nH]2)C1.
What is the InChIKey of 2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one?
The InChIKey is BKCNOQRBTUBPDT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17FN4O3/c21-14-4-1-3-12(9-14)20(28)25-8-6-13(11-25)18-23-16(10-17(26)24-18)15-5-2-7-22-19(15)27/h1-5,7,9-10,13H,6,8,11H2,(H,22,27)(H,23,24,26)/t13-/m0/s1.
What are the key properties of 2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one?
2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one has a molecular weight of 380.38 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-4-(2-oxo-1H-pyridin-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136815683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).