methyl 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate

C21H17ClF3N5O3 — CID 59708574

IUPACmethyl 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cnc1N
InChIInChI=1S/C21H17ClF3N5O3/c1-33-19(31)17-18(26)27-10-16(30-17)12-4-2-11(3-5-12)9-28-20(32)29-13-6-7-15(22)14(8-13)21(23,24)25/h2-8,10H,9H2,1H3,(H2,26,27)(H2,28,29,32)
InChIKeyCSNVCIVMUUBENY-UHFFFAOYSA-N
MW479.85 g/mol
LogP4.51
Rot. Bonds5

About methyl 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate

methyl 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate (PubChem CID 59708574) has the molecular formula C21H17ClF3N5O3 and a molecular weight of 479.85 g/mol. Its IUPAC name is methyl 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate
PubChem CID59708574
Molecular FormulaC21H17ClF3N5O3
Molecular Weight479.85 g/mol
Exact Mass479.10
IUPAC Namemethyl 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cnc1N
InChIInChI=1S/C21H17ClF3N5O3/c1-33-19(31)17-18(26)27-10-16(30-17)12-4-2-11(3-5-12)9-28-20(32)29-13-6-7-15(22)14(8-13)21(23,24)25/h2-8,10H,9H2,1H3,(H2,26,27)(H2,28,29,32)
InChIKeyCSNVCIVMUUBENY-UHFFFAOYSA-N
XLogP4.51
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.85
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate (CID 59708574) is methyl 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate is COC(=O)c1nc(-c2ccc(CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cnc1N.
What is the InChIKey of methyl 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate?
The InChIKey is CSNVCIVMUUBENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O3/c1-33-19(31)17-18(26)27-10-16(30-17)12-4-2-11(3-5-12)9-28-20(32)29-13-6-7-15(22)14(8-13)21(23,24)25/h2-8,10H,9H2,1H3,(H2,26,27)(H2,28,29,32).
What are the key properties of methyl 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate?
methyl 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate has a molecular weight of 479.85 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate is sourced from PubChem (CID 59708574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).