[1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone

C21H25FN4O2 — CID 118450401

IUPAC[1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1CCN(C(=O)C2CCN(c3cncnc3-c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C21H25FN4O2/c1-28-18-8-11-26(13-18)21(27)16-6-9-25(10-7-16)19-12-23-14-24-20(19)15-2-4-17(22)5-3-15/h2-5,12,14,16,18H,6-11,13H2,1H3/t18-/m1/s1
InChIKeyIJAVAHHYIVEODK-GOSISDBHSA-N
MW384.46 g/mol
LogP2.75
Rot. Bonds4

About [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone

[1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone (PubChem CID 118450401) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
PubChem CID118450401
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name[1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1CCN(C(=O)C2CCN(c3cncnc3-c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C21H25FN4O2/c1-28-18-8-11-26(13-18)21(27)16-6-9-25(10-7-16)19-12-23-14-24-20(19)15-2-4-17(22)5-3-15/h2-5,12,14,16,18H,6-11,13H2,1H3/t18-/m1/s1
InChIKeyIJAVAHHYIVEODK-GOSISDBHSA-N
XLogP2.75
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone (CID 118450401) is [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone is CO[C@@H]1CCN(C(=O)C2CCN(c3cncnc3-c3ccc(F)cc3)CC2)C1.
What is the InChIKey of [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone?
The InChIKey is IJAVAHHYIVEODK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-28-18-8-11-26(13-18)21(27)16-6-9-25(10-7-16)19-12-23-14-24-20(19)15-2-4-17(22)5-3-15/h2-5,12,14,16,18H,6-11,13H2,1H3/t18-/m1/s1.
What are the key properties of [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone?
[1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone has a molecular weight of 384.46 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 118450401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).