[(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone

C12H13FN6O2 — CID 129355552

IUPAC[(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CC[C@H](Oc3ncc(F)cn3)C2)nn1
InChIInChI=1S/C12H13FN6O2/c1-18-7-10(16-17-18)11(20)19-3-2-9(6-19)21-12-14-4-8(13)5-15-12/h4-5,7,9H,2-3,6H2,1H3/t9-/m0/s1
InChIKeyKHBQTMSNVVXXJX-VIFPVBQESA-N
MW292.27 g/mol
LogP0.04
Rot. Bonds3

About [(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone

[(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone (PubChem CID 129355552) has the molecular formula C12H13FN6O2 and a molecular weight of 292.27 g/mol. Its IUPAC name is [(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
PubChem CID129355552
Molecular FormulaC12H13FN6O2
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Name[(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CC[C@H](Oc3ncc(F)cn3)C2)nn1
InChIInChI=1S/C12H13FN6O2/c1-18-7-10(16-17-18)11(20)19-3-2-9(6-19)21-12-14-4-8(13)5-15-12/h4-5,7,9H,2-3,6H2,1H3/t9-/m0/s1
InChIKeyKHBQTMSNVVXXJX-VIFPVBQESA-N
XLogP0.04
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone?
The IUPAC name of [(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone (CID 129355552) is [(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone is Cn1cc(C(=O)N2CC[C@H](Oc3ncc(F)cn3)C2)nn1.
What is the InChIKey of [(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone?
The InChIKey is KHBQTMSNVVXXJX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13FN6O2/c1-18-7-10(16-17-18)11(20)19-3-2-9(6-19)21-12-14-4-8(13)5-15-12/h4-5,7,9H,2-3,6H2,1H3/t9-/m0/s1.
What are the key properties of [(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone?
[(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone has a molecular weight of 292.27 g/mol, XLogP of 0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone is sourced from PubChem (CID 129355552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).