2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-4H-pyrimidin-2-yl)methyl]acetamide

C18H17ClF3N7O2 — CID 91404809

IUPAC2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-4H-pyrimidin-2-yl)methyl]acetamide
SMILESO=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCC1=NC=CCN1F
InChIInChI=1S/C18H17ClF3N7O2/c19-13-8-26-16(27-11-18(20,21)12-4-1-2-5-23-12)17(31)28(13)10-15(30)25-9-14-24-6-3-7-29(14)22/h1-6,8H,7,9-11H2,(H,25,30)(H,26,27)
InChIKeyFMQAFZYOAORBAQ-UHFFFAOYSA-N
MW455.83 g/mol
LogP1.72
Rot. Bonds8

About 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-4H-pyrimidin-2-yl)methyl]acetamide

2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-4H-pyrimidin-2-yl)methyl]acetamide (PubChem CID 91404809) has the molecular formula C18H17ClF3N7O2 and a molecular weight of 455.83 g/mol. Its IUPAC name is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-4H-pyrimidin-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-4H-pyrimidin-2-yl)methyl]acetamide
PubChem CID91404809
Molecular FormulaC18H17ClF3N7O2
Molecular Weight455.83 g/mol
Exact Mass455.11
IUPAC Name2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-4H-pyrimidin-2-yl)methyl]acetamide
SMILESO=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCC1=NC=CCN1F
InChIInChI=1S/C18H17ClF3N7O2/c19-13-8-26-16(27-11-18(20,21)12-4-1-2-5-23-12)17(31)28(13)10-15(30)25-9-14-24-6-3-7-29(14)22/h1-6,8H,7,9-11H2,(H,25,30)(H,26,27)
InChIKeyFMQAFZYOAORBAQ-UHFFFAOYSA-N
XLogP1.72
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.83
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-4H-pyrimidin-2-yl)methyl]acetamide?
The IUPAC name of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-4H-pyrimidin-2-yl)methyl]acetamide (CID 91404809) is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-4H-pyrimidin-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-4H-pyrimidin-2-yl)methyl]acetamide?
The canonical SMILES for 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-4H-pyrimidin-2-yl)methyl]acetamide is O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCC1=NC=CCN1F.
What is the InChIKey of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-4H-pyrimidin-2-yl)methyl]acetamide?
The InChIKey is FMQAFZYOAORBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N7O2/c19-13-8-26-16(27-11-18(20,21)12-4-1-2-5-23-12)17(31)28(13)10-15(30)25-9-14-24-6-3-7-29(14)22/h1-6,8H,7,9-11H2,(H,25,30)(H,26,27).
What are the key properties of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-4H-pyrimidin-2-yl)methyl]acetamide?
2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-4H-pyrimidin-2-yl)methyl]acetamide has a molecular weight of 455.83 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-4H-pyrimidin-2-yl)methyl]acetamide is sourced from PubChem (CID 91404809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).