[3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C22H20F3N5O2 — CID 90445428

IUPAC[3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cccc(C(=O)N2C3CCC2C(Nc2ncc(C(F)(F)F)cn2)C3)c1-c1ncco1
InChIInChI=1S/C22H20F3N5O2/c1-12-3-2-4-15(18(12)19-26-7-8-32-19)20(31)30-14-5-6-17(30)16(9-14)29-21-27-10-13(11-28-21)22(23,24)25/h2-4,7-8,10-11,14,16-17H,5-6,9H2,1H3,(H,27,28,29)
InChIKeyXVSXZCHOLSOOKA-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.32
Rot. Bonds4

About [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90445428) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90445428
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name[3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cccc(C(=O)N2C3CCC2C(Nc2ncc(C(F)(F)F)cn2)C3)c1-c1ncco1
InChIInChI=1S/C22H20F3N5O2/c1-12-3-2-4-15(18(12)19-26-7-8-32-19)20(31)30-14-5-6-17(30)16(9-14)29-21-27-10-13(11-28-21)22(23,24)25/h2-4,7-8,10-11,14,16-17H,5-6,9H2,1H3,(H,27,28,29)
InChIKeyXVSXZCHOLSOOKA-UHFFFAOYSA-N
XLogP4.32
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90445428) is [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1cccc(C(=O)N2C3CCC2C(Nc2ncc(C(F)(F)F)cn2)C3)c1-c1ncco1.
What is the InChIKey of [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is XVSXZCHOLSOOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-12-3-2-4-15(18(12)19-26-7-8-32-19)20(31)30-14-5-6-17(30)16(9-14)29-21-27-10-13(11-28-21)22(23,24)25/h2-4,7-8,10-11,14,16-17H,5-6,9H2,1H3,(H,27,28,29).
What are the key properties of [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 443.43 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90445428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).