[2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone

C23H18F3N5OS — CID 67090586

IUPAC[2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1ncsc1-c1ccccc1F)N1CCCC1CNc1cnc2cc(F)c(F)cc2n1
InChIInChI=1S/C23H18F3N5OS/c24-15-6-2-1-5-14(15)22-21(29-12-33-22)23(32)31-7-3-4-13(31)10-28-20-11-27-18-8-16(25)17(26)9-19(18)30-20/h1-2,5-6,8-9,11-13H,3-4,7,10H2,(H,28,30)
InChIKeyQIFLUEDNJWOENZ-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.89
Rot. Bonds5

About [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone

[2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 67090586) has the molecular formula C23H18F3N5OS and a molecular weight of 469.49 g/mol. Its IUPAC name is [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone
PubChem CID67090586
Molecular FormulaC23H18F3N5OS
Molecular Weight469.49 g/mol
Exact Mass469.12
IUPAC Name[2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1ncsc1-c1ccccc1F)N1CCCC1CNc1cnc2cc(F)c(F)cc2n1
InChIInChI=1S/C23H18F3N5OS/c24-15-6-2-1-5-14(15)22-21(29-12-33-22)23(32)31-7-3-4-13(31)10-28-20-11-27-18-8-16(25)17(26)9-19(18)30-20/h1-2,5-6,8-9,11-13H,3-4,7,10H2,(H,28,30)
InChIKeyQIFLUEDNJWOENZ-UHFFFAOYSA-N
XLogP4.89
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone (CID 67090586) is [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone is O=C(c1ncsc1-c1ccccc1F)N1CCCC1CNc1cnc2cc(F)c(F)cc2n1.
What is the InChIKey of [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is QIFLUEDNJWOENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5OS/c24-15-6-2-1-5-14(15)22-21(29-12-33-22)23(32)31-7-3-4-13(31)10-28-20-11-27-18-8-16(25)17(26)9-19(18)30-20/h1-2,5-6,8-9,11-13H,3-4,7,10H2,(H,28,30).
What are the key properties of [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone?
[2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 469.49 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 67090586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).