[1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone

C20H22F2N4O — CID 118450672

IUPAC[1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(c2cncnc2-c2ccc(F)cc2)CC1)N1CC[C@H](F)C1
InChIInChI=1S/C20H22F2N4O/c21-16-3-1-14(2-4-16)19-18(11-23-13-24-19)25-8-5-15(6-9-25)20(27)26-10-7-17(22)12-26/h1-4,11,13,15,17H,5-10,12H2/t17-/m0/s1
InChIKeyAGIPBGOLTFGLLO-KRWDZBQOSA-N
MW372.42 g/mol
LogP3.07
Rot. Bonds3

About [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone

[1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone (PubChem CID 118450672) has the molecular formula C20H22F2N4O and a molecular weight of 372.42 g/mol. Its IUPAC name is [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
PubChem CID118450672
Molecular FormulaC20H22F2N4O
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC Name[1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(c2cncnc2-c2ccc(F)cc2)CC1)N1CC[C@H](F)C1
InChIInChI=1S/C20H22F2N4O/c21-16-3-1-14(2-4-16)19-18(11-23-13-24-19)25-8-5-15(6-9-25)20(27)26-10-7-17(22)12-26/h1-4,11,13,15,17H,5-10,12H2/t17-/m0/s1
InChIKeyAGIPBGOLTFGLLO-KRWDZBQOSA-N
XLogP3.07
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The IUPAC name of [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone (CID 118450672) is [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The canonical SMILES for [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone is O=C(C1CCN(c2cncnc2-c2ccc(F)cc2)CC1)N1CC[C@H](F)C1.
What is the InChIKey of [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
The InChIKey is AGIPBGOLTFGLLO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22F2N4O/c21-16-3-1-14(2-4-16)19-18(11-23-13-24-19)25-8-5-15(6-9-25)20(27)26-10-7-17(22)12-26/h1-4,11,13,15,17H,5-10,12H2/t17-/m0/s1.
What are the key properties of [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone?
[1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone has a molecular weight of 372.42 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3S)-3-fluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 118450672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).