methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

C28H32ClFN6O3 — CID 177322966

IUPACmethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCCc1nc(C(=O)N2CCN(c3cc(C)c(C(=O)OC)c(C)n3)CC2(C)C)cnc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C28H32ClFN6O3/c1-7-21-25(33-18-8-9-19(29)20(30)13-18)31-14-22(34-21)26(37)36-11-10-35(15-28(36,4)5)23-12-16(2)24(17(3)32-23)27(38)39-6/h8-9,12-14H,7,10-11,15H2,1-6H3,(H,31,33)
InChIKeyHAXQNWUQUNKCFH-UHFFFAOYSA-N
MW555.05 g/mol
LogP5.11
Rot. Bonds6

About methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (PubChem CID 177322966) has the molecular formula C28H32ClFN6O3 and a molecular weight of 555.05 g/mol. Its IUPAC name is methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
PubChem CID177322966
Molecular FormulaC28H32ClFN6O3
Molecular Weight555.05 g/mol
Exact Mass554.22
IUPAC Namemethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCCc1nc(C(=O)N2CCN(c3cc(C)c(C(=O)OC)c(C)n3)CC2(C)C)cnc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C28H32ClFN6O3/c1-7-21-25(33-18-8-9-19(29)20(30)13-18)31-14-22(34-21)26(37)36-11-10-35(15-28(36,4)5)23-12-16(2)24(17(3)32-23)27(38)39-6/h8-9,12-14H,7,10-11,15H2,1-6H3,(H,31,33)
InChIKeyHAXQNWUQUNKCFH-UHFFFAOYSA-N
XLogP5.11
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.05
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988226
Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
Ethyl 5-chloro-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751850
Ethyl 5-chloro-6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751851
Ethyl 5-chloro-6-(4-{[(4-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751998
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-chloronicotinate
CID 54586076
Ethyl 5-chloro-6-(4-{[(2-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751999
Methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
CID 58972807
Isopropyl 5-chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinate
CID 54580185
Ethyl 5-chloro-6-(4-{[(2-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 54580995
Ethyl 5-chloro-6-(4-{[(3,4-difluorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 54583974
Methyl 5-chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinate
CID 54585098

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (CID 177322966) is methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is CCc1nc(C(=O)N2CCN(c3cc(C)c(C(=O)OC)c(C)n3)CC2(C)C)cnc1Nc1ccc(Cl)c(F)c1.
What is the InChIKey of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The InChIKey is HAXQNWUQUNKCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN6O3/c1-7-21-25(33-18-8-9-19(29)20(30)13-18)31-14-22(34-21)26(37)36-11-10-35(15-28(36,4)5)23-12-16(2)24(17(3)32-23)27(38)39-6/h8-9,12-14H,7,10-11,15H2,1-6H3,(H,31,33).
What are the key properties of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate has a molecular weight of 555.05 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-ethylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 177322966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).