[3-[4-(2-fluorophenyl)-5-(5-propan-2-yloxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid

C21H22FN5O3 — CID 174215861

IUPAC[3-[4-(2-fluorophenyl)-5-(5-propan-2-yloxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid
SMILESCC(C)Oc1ccc(-c2nnc(C3CC(NC(=O)O)C3)n2-c2ccccc2F)nc1
InChIInChI=1S/C21H22FN5O3/c1-12(2)30-15-7-8-17(23-11-15)20-26-25-19(13-9-14(10-13)24-21(28)29)27(20)18-6-4-3-5-16(18)22/h3-8,11-14,24H,9-10H2,1-2H3,(H,28,29)
InChIKeyTYYFRUDQPVVDEU-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.77
Rot. Bonds6

About [3-[4-(2-fluorophenyl)-5-(5-propan-2-yloxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid

[3-[4-(2-fluorophenyl)-5-(5-propan-2-yloxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid (PubChem CID 174215861) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is [3-[4-(2-fluorophenyl)-5-(5-propan-2-yloxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[3-[4-(2-fluorophenyl)-5-(5-propan-2-yloxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid
PubChem CID174215861
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name[3-[4-(2-fluorophenyl)-5-(5-propan-2-yloxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid
SMILESCC(C)Oc1ccc(-c2nnc(C3CC(NC(=O)O)C3)n2-c2ccccc2F)nc1
InChIInChI=1S/C21H22FN5O3/c1-12(2)30-15-7-8-17(23-11-15)20-26-25-19(13-9-14(10-13)24-21(28)29)27(20)18-6-4-3-5-16(18)22/h3-8,11-14,24H,9-10H2,1-2H3,(H,28,29)
InChIKeyTYYFRUDQPVVDEU-UHFFFAOYSA-N
XLogP3.77
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-fluorophenyl)-5-(5-propan-2-yloxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid?
The IUPAC name of [3-[4-(2-fluorophenyl)-5-(5-propan-2-yloxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid (CID 174215861) is [3-[4-(2-fluorophenyl)-5-(5-propan-2-yloxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid.
What is the SMILES notation for [3-[4-(2-fluorophenyl)-5-(5-propan-2-yloxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid?
The canonical SMILES for [3-[4-(2-fluorophenyl)-5-(5-propan-2-yloxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid is CC(C)Oc1ccc(-c2nnc(C3CC(NC(=O)O)C3)n2-c2ccccc2F)nc1.
What is the InChIKey of [3-[4-(2-fluorophenyl)-5-(5-propan-2-yloxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid?
The InChIKey is TYYFRUDQPVVDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-12(2)30-15-7-8-17(23-11-15)20-26-25-19(13-9-14(10-13)24-21(28)29)27(20)18-6-4-3-5-16(18)22/h3-8,11-14,24H,9-10H2,1-2H3,(H,28,29).
What are the key properties of [3-[4-(2-fluorophenyl)-5-(5-propan-2-yloxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid?
[3-[4-(2-fluorophenyl)-5-(5-propan-2-yloxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid has a molecular weight of 411.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-fluorophenyl)-5-(5-propan-2-yloxy-2-pyridinyl)-1,2,4-triazol-3-yl]cyclobutyl]carbamic acid is sourced from PubChem (CID 174215861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).