1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone

C22H22F3N5O2 — CID 110253190

IUPAC1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
SMILESCc1noc(C)c1CC(=O)N1CCCC1c1nc(N)ncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N5O2/c1-12-16(13(2)32-29-12)10-19(31)30-9-3-4-18(30)20-17(11-27-21(26)28-20)14-5-7-15(8-6-14)22(23,24)25/h5-8,11,18H,3-4,9-10H2,1-2H3,(H2,26,27,28)
InChIKeyDQPAUOWXDLNYLS-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.26
Rot. Bonds4

About 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone

1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (PubChem CID 110253190) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
PubChem CID110253190
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
SMILESCc1noc(C)c1CC(=O)N1CCCC1c1nc(N)ncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N5O2/c1-12-16(13(2)32-29-12)10-19(31)30-9-3-4-18(30)20-17(11-27-21(26)28-20)14-5-7-15(8-6-14)22(23,24)25/h5-8,11,18H,3-4,9-10H2,1-2H3,(H2,26,27,28)
InChIKeyDQPAUOWXDLNYLS-UHFFFAOYSA-N
XLogP4.26
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The IUPAC name of 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (CID 110253190) is 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone.
What is the SMILES notation for 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The canonical SMILES for 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone is Cc1noc(C)c1CC(=O)N1CCCC1c1nc(N)ncc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The InChIKey is DQPAUOWXDLNYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-12-16(13(2)32-29-12)10-19(31)30-9-3-4-18(30)20-17(11-27-21(26)28-20)14-5-7-15(8-6-14)22(23,24)25/h5-8,11,18H,3-4,9-10H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone has a molecular weight of 445.45 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-amino-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone is sourced from PubChem (CID 110253190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).