[1-[(6-fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid

C16H16FN3O3 — CID 68530228

IUPAC[1-[(6-fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid
SMILESO=C(O)NCC1(COc2cnc(F)c(-c3ccncc3)c2)CC1
InChIInChI=1S/C16H16FN3O3/c17-14-13(11-1-5-18-6-2-11)7-12(8-19-14)23-10-16(3-4-16)9-20-15(21)22/h1-2,5-8,20H,3-4,9-10H2,(H,21,22)
InChIKeyVBZLRSYTZSGHFI-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.71
Rot. Bonds6

About [1-[(6-fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid

[1-[(6-fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid (PubChem CID 68530228) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is [1-[(6-fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[(6-fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid
PubChem CID68530228
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name[1-[(6-fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid
SMILESO=C(O)NCC1(COc2cnc(F)c(-c3ccncc3)c2)CC1
InChIInChI=1S/C16H16FN3O3/c17-14-13(11-1-5-18-6-2-11)7-12(8-19-14)23-10-16(3-4-16)9-20-15(21)22/h1-2,5-8,20H,3-4,9-10H2,(H,21,22)
InChIKeyVBZLRSYTZSGHFI-UHFFFAOYSA-N
XLogP2.71
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 49855400
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CID 44266566
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CID 73346033
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CID 76325077
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CID 155516990
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CID 155521574
CID 155521574

Frequently Asked Questions

What is the IUPAC name of [1-[(6-fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid?
The IUPAC name of [1-[(6-fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid (CID 68530228) is [1-[(6-fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid.
What is the SMILES notation for [1-[(6-fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid?
The canonical SMILES for [1-[(6-fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid is O=C(O)NCC1(COc2cnc(F)c(-c3ccncc3)c2)CC1.
What is the InChIKey of [1-[(6-fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid?
The InChIKey is VBZLRSYTZSGHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c17-14-13(11-1-5-18-6-2-11)7-12(8-19-14)23-10-16(3-4-16)9-20-15(21)22/h1-2,5-8,20H,3-4,9-10H2,(H,21,22).
What are the key properties of [1-[(6-fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid?
[1-[(6-fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid has a molecular weight of 317.32 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methylcarbamic acid is sourced from PubChem (CID 68530228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).