2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid

C24H21ClF5N9O4 — CID 87901877

IUPAC2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCn1nnc(-c2ccccc2CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20ClF2N9O2.C2HF3O2/c1-33-31-19(30-32-33)15-7-3-2-6-14(15)10-27-18(35)12-34-17(23)11-28-20(21(34)36)29-13-22(24,25)16-8-4-5-9-26-16;3-2(4,5)1(6)7/h2-9,11H,10,12-13H2,1H3,(H,27,35)(H,28,29);(H,6,7)
InChIKeyMUZCIWQGJPGECM-UHFFFAOYSA-N
MW629.93 g/mol
LogP2.64
Rot. Bonds9

About 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid

2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 87901877) has the molecular formula C24H21ClF5N9O4 and a molecular weight of 629.93 g/mol. Its IUPAC name is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID87901877
Molecular FormulaC24H21ClF5N9O4
Molecular Weight629.93 g/mol
Exact Mass629.13
IUPAC Name2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCn1nnc(-c2ccccc2CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20ClF2N9O2.C2HF3O2/c1-33-31-19(30-32-33)15-7-3-2-6-14(15)10-27-18(35)12-34-17(23)11-28-20(21(34)36)29-13-22(24,25)16-8-4-5-9-26-16;3-2(4,5)1(6)7/h2-9,11H,10,12-13H2,1H3,(H,27,35)(H,28,29);(H,6,7)
InChIKeyMUZCIWQGJPGECM-UHFFFAOYSA-N
XLogP2.64
TPSA169.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.93
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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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-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 87901877) is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is Cn1nnc(-c2ccccc2CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MUZCIWQGJPGECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N9O2.C2HF3O2/c1-33-31-19(30-32-33)15-7-3-2-6-14(15)10-27-18(35)12-34-17(23)11-28-20(21(34)36)29-13-22(24,25)16-8-4-5-9-26-16;3-2(4,5)1(6)7/h2-9,11H,10,12-13H2,1H3,(H,27,35)(H,28,29);(H,6,7).
What are the key properties of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 629.93 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 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-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87901877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).