5-[[3-[4-[4-(3-fluorooxetan-3-yl)phenyl]-1,3-oxazol-2-yl]-5-methylpyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine

C28H31FN6O2 — CID 91016296

IUPAC5-[[3-[4-[4-(3-fluorooxetan-3-yl)phenyl]-1,3-oxazol-2-yl]-5-methylpyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
SMILESCc1cc(-c2nc(-c3ccc(C4(F)COC4)cc3)co2)nn1Cc1ccc(NCCN2CCCC2)nc1
InChIInChI=1S/C28H31FN6O2/c1-20-14-24(27-32-25(17-37-27)22-5-7-23(8-6-22)28(29)18-36-19-28)33-35(20)16-21-4-9-26(31-15-21)30-10-13-34-11-2-3-12-34/h4-9,14-15,17H,2-3,10-13,16,18-19H2,1H3,(H,30,31)
InChIKeyJRUNHEOBPNIJJM-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.66
Rot. Bonds9

About 5-[[3-[4-[4-(3-fluorooxetan-3-yl)phenyl]-1,3-oxazol-2-yl]-5-methylpyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine

5-[[3-[4-[4-(3-fluorooxetan-3-yl)phenyl]-1,3-oxazol-2-yl]-5-methylpyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine (PubChem CID 91016296) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 5-[[3-[4-[4-(3-fluorooxetan-3-yl)phenyl]-1,3-oxazol-2-yl]-5-methylpyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[[3-[4-[4-(3-fluorooxetan-3-yl)phenyl]-1,3-oxazol-2-yl]-5-methylpyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
PubChem CID91016296
Molecular FormulaC28H31FN6O2
Molecular Weight502.59 g/mol
Exact Mass502.25
IUPAC Name5-[[3-[4-[4-(3-fluorooxetan-3-yl)phenyl]-1,3-oxazol-2-yl]-5-methylpyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
SMILESCc1cc(-c2nc(-c3ccc(C4(F)COC4)cc3)co2)nn1Cc1ccc(NCCN2CCCC2)nc1
InChIInChI=1S/C28H31FN6O2/c1-20-14-24(27-32-25(17-37-27)22-5-7-23(8-6-22)28(29)18-36-19-28)33-35(20)16-21-4-9-26(31-15-21)30-10-13-34-11-2-3-12-34/h4-9,14-15,17H,2-3,10-13,16,18-19H2,1H3,(H,30,31)
InChIKeyJRUNHEOBPNIJJM-UHFFFAOYSA-N
XLogP4.66
TPSA81.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-[4-(3-fluorooxetan-3-yl)phenyl]-1,3-oxazol-2-yl]-5-methylpyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine?
The IUPAC name of 5-[[3-[4-[4-(3-fluorooxetan-3-yl)phenyl]-1,3-oxazol-2-yl]-5-methylpyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine (CID 91016296) is 5-[[3-[4-[4-(3-fluorooxetan-3-yl)phenyl]-1,3-oxazol-2-yl]-5-methylpyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine.
What is the SMILES notation for 5-[[3-[4-[4-(3-fluorooxetan-3-yl)phenyl]-1,3-oxazol-2-yl]-5-methylpyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine?
The canonical SMILES for 5-[[3-[4-[4-(3-fluorooxetan-3-yl)phenyl]-1,3-oxazol-2-yl]-5-methylpyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine is Cc1cc(-c2nc(-c3ccc(C4(F)COC4)cc3)co2)nn1Cc1ccc(NCCN2CCCC2)nc1.
What is the InChIKey of 5-[[3-[4-[4-(3-fluorooxetan-3-yl)phenyl]-1,3-oxazol-2-yl]-5-methylpyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine?
The InChIKey is JRUNHEOBPNIJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-20-14-24(27-32-25(17-37-27)22-5-7-23(8-6-22)28(29)18-36-19-28)33-35(20)16-21-4-9-26(31-15-21)30-10-13-34-11-2-3-12-34/h4-9,14-15,17H,2-3,10-13,16,18-19H2,1H3,(H,30,31).
What are the key properties of 5-[[3-[4-[4-(3-fluorooxetan-3-yl)phenyl]-1,3-oxazol-2-yl]-5-methylpyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine?
5-[[3-[4-[4-(3-fluorooxetan-3-yl)phenyl]-1,3-oxazol-2-yl]-5-methylpyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine has a molecular weight of 502.59 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-[4-(3-fluorooxetan-3-yl)phenyl]-1,3-oxazol-2-yl]-5-methylpyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine is sourced from PubChem (CID 91016296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).