2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone

C18H16F3N5O2 — CID 58448781

IUPAC2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
SMILESCc1nc(C(=O)Cc2ccnc(CNc3cccnc3N)c2)c(C(F)(F)F)o1
InChIInChI=1S/C18H16F3N5O2/c1-10-26-15(16(28-10)18(19,20)21)14(27)8-11-4-6-23-12(7-11)9-25-13-3-2-5-24-17(13)22/h2-7,25H,8-9H2,1H3,(H2,22,24)
InChIKeyPSKACMITVSBXDR-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.41
Rot. Bonds6

About 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone

2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (PubChem CID 58448781) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
PubChem CID58448781
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC Name2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
SMILESCc1nc(C(=O)Cc2ccnc(CNc3cccnc3N)c2)c(C(F)(F)F)o1
InChIInChI=1S/C18H16F3N5O2/c1-10-26-15(16(28-10)18(19,20)21)14(27)8-11-4-6-23-12(7-11)9-25-13-3-2-5-24-17(13)22/h2-7,25H,8-9H2,1H3,(H2,22,24)
InChIKeyPSKACMITVSBXDR-UHFFFAOYSA-N
XLogP3.41
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
The IUPAC name of 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (CID 58448781) is 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.
What is the SMILES notation for 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
The canonical SMILES for 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is Cc1nc(C(=O)Cc2ccnc(CNc3cccnc3N)c2)c(C(F)(F)F)o1.
What is the InChIKey of 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
The InChIKey is PSKACMITVSBXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c1-10-26-15(16(28-10)18(19,20)21)14(27)8-11-4-6-23-12(7-11)9-25-13-3-2-5-24-17(13)22/h2-7,25H,8-9H2,1H3,(H2,22,24).
What are the key properties of 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone has a molecular weight of 391.35 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 58448781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).