5-[4-(aminomethyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide;pyrrolidine

C21H23F2N5O2 — CID 142331047

IUPAC5-[4-(aminomethyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide;pyrrolidine
SMILESC1CCNC1.NCc1ccc(Nc2oc(-c3c(F)cccc3F)nc2C(N)=O)cc1
InChIInChI=1S/C17H14F2N4O2.C4H9N/c18-11-2-1-3-12(19)13(11)16-23-14(15(21)24)17(25-16)22-10-6-4-9(8-20)5-7-10;1-2-4-5-3-1/h1-7,22H,8,20H2,(H2,21,24);5H,1-4H2
InChIKeyORFACTPNIKKGNV-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.29
Rot. Bonds5

About 5-[4-(aminomethyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide;pyrrolidine

5-[4-(aminomethyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide;pyrrolidine (PubChem CID 142331047) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is 5-[4-(aminomethyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide;pyrrolidine.

Molecular Properties

Compound Name5-[4-(aminomethyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide;pyrrolidine
PubChem CID142331047
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name5-[4-(aminomethyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide;pyrrolidine
SMILESC1CCNC1.NCc1ccc(Nc2oc(-c3c(F)cccc3F)nc2C(N)=O)cc1
InChIInChI=1S/C17H14F2N4O2.C4H9N/c18-11-2-1-3-12(19)13(11)16-23-14(15(21)24)17(25-16)22-10-6-4-9(8-20)5-7-10;1-2-4-5-3-1/h1-7,22H,8,20H2,(H2,21,24);5H,1-4H2
InChIKeyORFACTPNIKKGNV-UHFFFAOYSA-N
XLogP3.29
TPSA119.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide;pyrrolidine?
The IUPAC name of 5-[4-(aminomethyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide;pyrrolidine (CID 142331047) is 5-[4-(aminomethyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide;pyrrolidine.
What is the SMILES notation for 5-[4-(aminomethyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide;pyrrolidine?
The canonical SMILES for 5-[4-(aminomethyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide;pyrrolidine is C1CCNC1.NCc1ccc(Nc2oc(-c3c(F)cccc3F)nc2C(N)=O)cc1.
What is the InChIKey of 5-[4-(aminomethyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide;pyrrolidine?
The InChIKey is ORFACTPNIKKGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O2.C4H9N/c18-11-2-1-3-12(19)13(11)16-23-14(15(21)24)17(25-16)22-10-6-4-9(8-20)5-7-10;1-2-4-5-3-1/h1-7,22H,8,20H2,(H2,21,24);5H,1-4H2.
What are the key properties of 5-[4-(aminomethyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide;pyrrolidine?
5-[4-(aminomethyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide;pyrrolidine has a molecular weight of 415.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)anilino]-2-(2,6-difluorophenyl)-1,3-oxazole-4-carboxamide;pyrrolidine is sourced from PubChem (CID 142331047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).