[(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone

C17H25FN6O — CID 44565891

IUPAC[(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC[C@H](F)C1
InChIInChI=1S/C17H25FN6O/c18-13-2-5-24(12-13)16(25)15-10-14(11-21-15)22-6-8-23(9-7-22)17-19-3-1-4-20-17/h1,3-4,13-15,21H,2,5-12H2/t13-,14-,15-/m0/s1
InChIKeyZVJAHPKIYVGDHR-KKUMJFAQSA-N
MW348.43 g/mol
LogP-0.10
Rot. Bonds3

About [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone

[(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone (PubChem CID 44565891) has the molecular formula C17H25FN6O and a molecular weight of 348.43 g/mol. Its IUPAC name is [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
PubChem CID44565891
Molecular FormulaC17H25FN6O
Molecular Weight348.43 g/mol
Exact Mass348.21
IUPAC Name[(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC[C@H](F)C1
InChIInChI=1S/C17H25FN6O/c18-13-2-5-24(12-13)16(25)15-10-14(11-21-15)22-6-8-23(9-7-22)17-19-3-1-4-20-17/h1,3-4,13-15,21H,2,5-12H2/t13-,14-,15-/m0/s1
InChIKeyZVJAHPKIYVGDHR-KKUMJFAQSA-N
XLogP-0.10
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The IUPAC name of [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone (CID 44565891) is [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC[C@H](F)C1.
What is the InChIKey of [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
The InChIKey is ZVJAHPKIYVGDHR-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H25FN6O/c18-13-2-5-24(12-13)16(25)15-10-14(11-21-15)22-6-8-23(9-7-22)17-19-3-1-4-20-17/h1,3-4,13-15,21H,2,5-12H2/t13-,14-,15-/m0/s1.
What are the key properties of [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone?
[(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone has a molecular weight of 348.43 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-fluoropyrrolidin-1-yl]-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 44565891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).