2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine

C21H17ClF2N4O — CID 10387118

IUPAC2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESCc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2ccccn2)n1
InChIInChI=1S/C21H17ClF2N4O/c1-13-9-16-19(28-18(29-16)11-14-5-4-6-15(22)10-14)20(27-13)26-12-21(23,24)17-7-2-3-8-25-17/h2-10H,11-12H2,1H3,(H,26,27)
InChIKeyPIAZOALCQHNNTA-UHFFFAOYSA-N
MW414.84 g/mol
LogP5.37
Rot. Bonds6

About 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine

2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine (PubChem CID 10387118) has the molecular formula C21H17ClF2N4O and a molecular weight of 414.84 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine
PubChem CID10387118
Molecular FormulaC21H17ClF2N4O
Molecular Weight414.84 g/mol
Exact Mass414.11
IUPAC Name2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine
SMILESCc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2ccccn2)n1
InChIInChI=1S/C21H17ClF2N4O/c1-13-9-16-19(28-18(29-16)11-14-5-4-6-15(22)10-14)20(27-13)26-12-21(23,24)17-7-2-3-8-25-17/h2-10H,11-12H2,1H3,(H,26,27)
InChIKeyPIAZOALCQHNNTA-UHFFFAOYSA-N
XLogP5.37
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.84
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine (CID 10387118) is 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine is Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2ccccn2)n1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine?
The InChIKey is PIAZOALCQHNNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O/c1-13-9-16-19(28-18(29-16)11-14-5-4-6-15(22)10-14)20(27-13)26-12-21(23,24)17-7-2-3-8-25-17/h2-10H,11-12H2,1H3,(H,26,27).
What are the key properties of 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine?
2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine has a molecular weight of 414.84 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-6-methyl-[1,3]oxazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 10387118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).