5-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-methyl-4,7-dihydro-2,1-benzoxazole

C26H25FN6O — CID 71289174

IUPAC5-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-methyl-4,7-dihydro-2,1-benzoxazole
SMILESCc1onc2c1CC(N1CCCC(c3cc(-c4ccc(F)cc4)nn3-c3ncccn3)C1)=CC2
InChIInChI=1S/C26H25FN6O/c1-17-22-14-21(9-10-23(22)31-34-17)32-13-2-4-19(16-32)25-15-24(18-5-7-20(27)8-6-18)30-33(25)26-28-11-3-12-29-26/h3,5-9,11-12,15,19H,2,4,10,13-14,16H2,1H3
InChIKeyDQJBUQKKJVHMSW-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.63
Rot. Bonds4

About 5-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-methyl-4,7-dihydro-2,1-benzoxazole

5-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-methyl-4,7-dihydro-2,1-benzoxazole (PubChem CID 71289174) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 5-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-methyl-4,7-dihydro-2,1-benzoxazole.

Molecular Properties

Compound Name5-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-methyl-4,7-dihydro-2,1-benzoxazole
PubChem CID71289174
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name5-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-methyl-4,7-dihydro-2,1-benzoxazole
SMILESCc1onc2c1CC(N1CCCC(c3cc(-c4ccc(F)cc4)nn3-c3ncccn3)C1)=CC2
InChIInChI=1S/C26H25FN6O/c1-17-22-14-21(9-10-23(22)31-34-17)32-13-2-4-19(16-32)25-15-24(18-5-7-20(27)8-6-18)30-33(25)26-28-11-3-12-29-26/h3,5-9,11-12,15,19H,2,4,10,13-14,16H2,1H3
InChIKeyDQJBUQKKJVHMSW-UHFFFAOYSA-N
XLogP4.63
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-methyl-4,7-dihydro-2,1-benzoxazole?
The IUPAC name of 5-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-methyl-4,7-dihydro-2,1-benzoxazole (CID 71289174) is 5-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-methyl-4,7-dihydro-2,1-benzoxazole.
What is the SMILES notation for 5-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-methyl-4,7-dihydro-2,1-benzoxazole?
The canonical SMILES for 5-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-methyl-4,7-dihydro-2,1-benzoxazole is Cc1onc2c1CC(N1CCCC(c3cc(-c4ccc(F)cc4)nn3-c3ncccn3)C1)=CC2.
What is the InChIKey of 5-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-methyl-4,7-dihydro-2,1-benzoxazole?
The InChIKey is DQJBUQKKJVHMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-17-22-14-21(9-10-23(22)31-34-17)32-13-2-4-19(16-32)25-15-24(18-5-7-20(27)8-6-18)30-33(25)26-28-11-3-12-29-26/h3,5-9,11-12,15,19H,2,4,10,13-14,16H2,1H3.
What are the key properties of 5-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-methyl-4,7-dihydro-2,1-benzoxazole?
5-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-methyl-4,7-dihydro-2,1-benzoxazole has a molecular weight of 456.53 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-methyl-4,7-dihydro-2,1-benzoxazole is sourced from PubChem (CID 71289174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).