methyl 3-amino-6-[4-[[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate

C22H20ClF2N5O3 — CID 90125271

IUPACmethyl 3-amino-6-[4-[[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(CNC(=O)Nc3ccc(Cl)c(C(C)(F)F)c3)cc2)cnc1N
InChIInChI=1S/C22H20ClF2N5O3/c1-22(24,25)15-9-14(7-8-16(15)23)29-21(32)28-10-12-3-5-13(6-4-12)17-11-27-19(26)18(30-17)20(31)33-2/h3-9,11H,10H2,1-2H3,(H2,26,27)(H2,28,29,32)
InChIKeyOXCALWNRKJMDTD-UHFFFAOYSA-N
MW475.88 g/mol
LogP4.60
Rot. Bonds6

About methyl 3-amino-6-[4-[[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate

methyl 3-amino-6-[4-[[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate (PubChem CID 90125271) has the molecular formula C22H20ClF2N5O3 and a molecular weight of 475.88 g/mol. Its IUPAC name is methyl 3-amino-6-[4-[[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-[4-[[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate
PubChem CID90125271
Molecular FormulaC22H20ClF2N5O3
Molecular Weight475.88 g/mol
Exact Mass475.12
IUPAC Namemethyl 3-amino-6-[4-[[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(CNC(=O)Nc3ccc(Cl)c(C(C)(F)F)c3)cc2)cnc1N
InChIInChI=1S/C22H20ClF2N5O3/c1-22(24,25)15-9-14(7-8-16(15)23)29-21(32)28-10-12-3-5-13(6-4-12)17-11-27-19(26)18(30-17)20(31)33-2/h3-9,11H,10H2,1-2H3,(H2,26,27)(H2,28,29,32)
InChIKeyOXCALWNRKJMDTD-UHFFFAOYSA-N
XLogP4.60
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.88
LogP ≤ 54.60
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-(1,1-difluoroethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-[4-[[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate (CID 90125271) is methyl 3-amino-6-[4-[[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-[4-[[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-[4-[[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate is COC(=O)c1nc(-c2ccc(CNC(=O)Nc3ccc(Cl)c(C(C)(F)F)c3)cc2)cnc1N.
What is the InChIKey of methyl 3-amino-6-[4-[[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate?
The InChIKey is OXCALWNRKJMDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O3/c1-22(24,25)15-9-14(7-8-16(15)23)29-21(32)28-10-12-3-5-13(6-4-12)17-11-27-19(26)18(30-17)20(31)33-2/h3-9,11H,10H2,1-2H3,(H2,26,27)(H2,28,29,32).
What are the key properties of methyl 3-amino-6-[4-[[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate?
methyl 3-amino-6-[4-[[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate has a molecular weight of 475.88 g/mol, XLogP of 4.60, 6 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-(1,1-difluoroethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carboxylate is sourced from PubChem (CID 90125271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).