N-(5-Chloro-2-tetrazol-1-yl-benzyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide

C21H18ClF2N9O2 — CID 10228870

IUPACN-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide
SMILESC1=CC=NC(=C1)C(CNC2=NC=CN(C2=O)CC(=O)NCC3=C(C=CC(=C3)Cl)N4C=NN=N4)(F)F
InChIInChI=1S/C21H18ClF2N9O2/c22-15-4-5-16(33-13-29-30-31-33)14(9-15)10-27-18(34)11-32-8-7-26-19(20(32)35)28-12-21(23,24)17-3-1-2-6-25-17/h1-9,13H,10-12H2,(H,26,28)(H,27,34)
InChIKeyWTMZVIILZZXXFO-UHFFFAOYSA-N
MW501.90 g/mol
LogP1.20
Rot. Bonds9

About N-(5-Chloro-2-tetrazol-1-yl-benzyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide

N-(5-Chloro-2-tetrazol-1-yl-benzyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide (PubChem CID 10228870) has the molecular formula C21H18ClF2N9O2 and a molecular weight of 501.90 g/mol. Its IUPAC name is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-Chloro-2-tetrazol-1-yl-benzyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide
PubChem CID10228870
Molecular FormulaC21H18ClF2N9O2
Molecular Weight501.90 g/mol
Exact Mass501.12
IUPAC NameN-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide
SMILESC1=CC=NC(=C1)C(CNC2=NC=CN(C2=O)CC(=O)NCC3=C(C=CC(=C3)Cl)N4C=NN=N4)(F)F
InChIInChI=1S/C21H18ClF2N9O2/c22-15-4-5-16(33-13-29-30-31-33)14(9-15)10-27-18(34)11-32-8-7-26-19(20(32)35)28-12-21(23,24)17-3-1-2-6-25-17/h1-9,13H,10-12H2,(H,26,28)(H,27,34)
InChIKeyWTMZVIILZZXXFO-UHFFFAOYSA-N
XLogP1.20
TPSA130.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity831

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.90
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(5-Chloro-2-tetrazol-1-yl-benzyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-Chloro-2-tetrazol-1-yl-benzyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide?
The IUPAC name of N-(5-Chloro-2-tetrazol-1-yl-benzyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide (CID 10228870) is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-(5-Chloro-2-tetrazol-1-yl-benzyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide?
The canonical SMILES for N-(5-Chloro-2-tetrazol-1-yl-benzyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide is C1=CC=NC(=C1)C(CNC2=NC=CN(C2=O)CC(=O)NCC3=C(C=CC(=C3)Cl)N4C=NN=N4)(F)F.
What is the InChIKey of N-(5-Chloro-2-tetrazol-1-yl-benzyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide?
The InChIKey is WTMZVIILZZXXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N9O2/c22-15-4-5-16(33-13-29-30-31-33)14(9-15)10-27-18(34)11-32-8-7-26-19(20(32)35)28-12-21(23,24)17-3-1-2-6-25-17/h1-9,13H,10-12H2,(H,26,28)(H,27,34).
What are the key properties of N-(5-Chloro-2-tetrazol-1-yl-benzyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide?
N-(5-Chloro-2-tetrazol-1-yl-benzyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide has a molecular weight of 501.90 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-Chloro-2-tetrazol-1-yl-benzyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide is sourced from PubChem (CID 10228870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).