1-[3-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]pyridin-2-one

C21H20FN5O2 — CID 172590041

IUPAC1-[3-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]pyridin-2-one
SMILESCC(=O)N1CC[C@H](Nc2ncc(F)c(-c3cccc(-n4ccccc4=O)c3)n2)C1
InChIInChI=1S/C21H20FN5O2/c1-14(28)26-10-8-16(13-26)24-21-23-12-18(22)20(25-21)15-5-4-6-17(11-15)27-9-3-2-7-19(27)29/h2-7,9,11-12,16H,8,10,13H2,1H3,(H,23,24,25)/t16-/m0/s1
InChIKeyQTAMXDLFZPSXBY-INIZCTEOSA-N
MW393.42 g/mol
LogP2.47
Rot. Bonds4

About 1-[3-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]pyridin-2-one

1-[3-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]pyridin-2-one (PubChem CID 172590041) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-[3-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]pyridin-2-one
PubChem CID172590041
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name1-[3-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]pyridin-2-one
SMILESCC(=O)N1CC[C@H](Nc2ncc(F)c(-c3cccc(-n4ccccc4=O)c3)n2)C1
InChIInChI=1S/C21H20FN5O2/c1-14(28)26-10-8-16(13-26)24-21-23-12-18(22)20(25-21)15-5-4-6-17(11-15)27-9-3-2-7-19(27)29/h2-7,9,11-12,16H,8,10,13H2,1H3,(H,23,24,25)/t16-/m0/s1
InChIKeyQTAMXDLFZPSXBY-INIZCTEOSA-N
XLogP2.47
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]pyridin-2-one?
The IUPAC name of 1-[3-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]pyridin-2-one (CID 172590041) is 1-[3-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]pyridin-2-one.
What is the SMILES notation for 1-[3-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]pyridin-2-one?
The canonical SMILES for 1-[3-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]pyridin-2-one is CC(=O)N1CC[C@H](Nc2ncc(F)c(-c3cccc(-n4ccccc4=O)c3)n2)C1.
What is the InChIKey of 1-[3-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]pyridin-2-one?
The InChIKey is QTAMXDLFZPSXBY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-14(28)26-10-8-16(13-26)24-21-23-12-18(22)20(25-21)15-5-4-6-17(11-15)27-9-3-2-7-19(27)29/h2-7,9,11-12,16H,8,10,13H2,1H3,(H,23,24,25)/t16-/m0/s1.
What are the key properties of 1-[3-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]pyridin-2-one?
1-[3-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]pyridin-2-one has a molecular weight of 393.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]pyridin-2-one is sourced from PubChem (CID 172590041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).