2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-4-methyl-2-pyridinyl)methyl]acetamide

C22H22F3N5O2 — CID 11048541

IUPAC2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-4-methyl-2-pyridinyl)methyl]acetamide
SMILESCc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)c1F
InChIInChI=1S/C22H22F3N5O2/c1-14-8-9-26-17(19(14)23)11-27-18(31)12-30-15(2)10-28-20(21(30)32)29-13-22(24,25)16-6-4-3-5-7-16/h3-10H,11-13H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyISVTWMHMTZONOV-UHFFFAOYSA-N
MW445.45 g/mol
LogP2.91
Rot. Bonds8

About 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-4-methyl-2-pyridinyl)methyl]acetamide

2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-4-methyl-2-pyridinyl)methyl]acetamide (PubChem CID 11048541) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-4-methyl-2-pyridinyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-4-methyl-2-pyridinyl)methyl]acetamide
PubChem CID11048541
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-4-methyl-2-pyridinyl)methyl]acetamide
SMILESCc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)c1F
InChIInChI=1S/C22H22F3N5O2/c1-14-8-9-26-17(19(14)23)11-27-18(31)12-30-15(2)10-28-20(21(30)32)29-13-22(24,25)16-6-4-3-5-7-16/h3-10H,11-13H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyISVTWMHMTZONOV-UHFFFAOYSA-N
XLogP2.91
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-4-methyl-2-pyridinyl)methyl]acetamide?
The IUPAC name of 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-4-methyl-2-pyridinyl)methyl]acetamide (CID 11048541) is 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-4-methyl-2-pyridinyl)methyl]acetamide.
What is the SMILES notation for 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-4-methyl-2-pyridinyl)methyl]acetamide?
The canonical SMILES for 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-4-methyl-2-pyridinyl)methyl]acetamide is Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)c1F.
What is the InChIKey of 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-4-methyl-2-pyridinyl)methyl]acetamide?
The InChIKey is ISVTWMHMTZONOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-14-8-9-26-17(19(14)23)11-27-18(31)12-30-15(2)10-28-20(21(30)32)29-13-22(24,25)16-6-4-3-5-7-16/h3-10H,11-13H2,1-2H3,(H,27,31)(H,28,29).
What are the key properties of 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-4-methyl-2-pyridinyl)methyl]acetamide?
2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-4-methyl-2-pyridinyl)methyl]acetamide has a molecular weight of 445.45 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-4-methyl-2-pyridinyl)methyl]acetamide is sourced from PubChem (CID 11048541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).