cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanol;cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanone

C20H22F2N2O4 — CID 158998457

IUPACcyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanol;cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)C2CC2)c(F)cn1.COc1cc(C(O)C2CC2)c(F)cn1
InChIInChI=1S/C10H12FNO2.C10H10FNO2/c2*1-14-9-4-7(8(11)5-12-9)10(13)6-2-3-6/h4-6,10,13H,2-3H2,1H3;4-6H,2-3H2,1H3
InChIKeyJRAQWVSOBUCCSM-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.49
Rot. Bonds6

About cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanol;cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanone

cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanol;cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanone (PubChem CID 158998457) has the molecular formula C20H22F2N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanol;cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanone.

Molecular Properties

Compound Namecyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanol;cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanone
PubChem CID158998457
Molecular FormulaC20H22F2N2O4
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Namecyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanol;cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)C2CC2)c(F)cn1.COc1cc(C(O)C2CC2)c(F)cn1
InChIInChI=1S/C10H12FNO2.C10H10FNO2/c2*1-14-9-4-7(8(11)5-12-9)10(13)6-2-3-6/h4-6,10,13H,2-3H2,1H3;4-6H,2-3H2,1H3
InChIKeyJRAQWVSOBUCCSM-UHFFFAOYSA-N
XLogP3.49
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanol;cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanone?
The IUPAC name of cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanol;cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanone (CID 158998457) is cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanol;cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanone.
What is the SMILES notation for cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanol;cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanone?
The canonical SMILES for cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanol;cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanone is COc1cc(C(=O)C2CC2)c(F)cn1.COc1cc(C(O)C2CC2)c(F)cn1.
What is the InChIKey of cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanol;cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanone?
The InChIKey is JRAQWVSOBUCCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2.C10H10FNO2/c2*1-14-9-4-7(8(11)5-12-9)10(13)6-2-3-6/h4-6,10,13H,2-3H2,1H3;4-6H,2-3H2,1H3.
What are the key properties of cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanol;cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanone?
cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanol;cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanone has a molecular weight of 392.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanol;cyclopropyl-(5-fluoro-2-methoxy-4-pyridinyl)methanone is sourced from PubChem (CID 158998457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).