2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide

C20H17ClF2N10O2 — CID 10207343

IUPAC2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide
SMILESO=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1-n1cnnn1
InChIInChI=1S/C20H17ClF2N10O2/c21-16-9-27-18(28-11-20(22,23)15-5-1-2-6-25-15)19(35)32(16)10-17(34)26-8-13-14(4-3-7-24-13)33-12-29-30-31-33/h1-7,9,12H,8,10-11H2,(H,26,34)(H,27,28)
InChIKeyUNSWJELYNVXEDB-UHFFFAOYSA-N
MW502.87 g/mol
LogP1.18
Rot. Bonds9

About 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide

2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide (PubChem CID 10207343) has the molecular formula C20H17ClF2N10O2 and a molecular weight of 502.87 g/mol. Its IUPAC name is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide
PubChem CID10207343
Molecular FormulaC20H17ClF2N10O2
Molecular Weight502.87 g/mol
Exact Mass502.12
IUPAC Name2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide
SMILESO=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1-n1cnnn1
InChIInChI=1S/C20H17ClF2N10O2/c21-16-9-27-18(28-11-20(22,23)15-5-1-2-6-25-15)19(35)32(16)10-17(34)26-8-13-14(4-3-7-24-13)33-12-29-30-31-33/h1-7,9,12H,8,10-11H2,(H,26,34)(H,27,28)
InChIKeyUNSWJELYNVXEDB-UHFFFAOYSA-N
XLogP1.18
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.87
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide?
The IUPAC name of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide (CID 10207343) is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[3-(tetrazol-1-yl)-2-pyridinyl]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-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide is O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1-n1cnnn1.
What is the InChIKey of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide?
The InChIKey is UNSWJELYNVXEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N10O2/c21-16-9-27-18(28-11-20(22,23)15-5-1-2-6-25-15)19(35)32(16)10-17(34)26-8-13-14(4-3-7-24-13)33-12-29-30-31-33/h1-7,9,12H,8,10-11H2,(H,26,34)(H,27,28).
What are the key properties of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide?
2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide has a molecular weight of 502.87 g/mol, XLogP of 1.18, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 10207343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).