propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate

C28H34ClFN6O2 — CID 67322810

IUPACpropan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1cnc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cn1)Cc1c(F)cccc1Cl
InChIInChI=1S/C28H34ClFN6O2/c1-4-34(19-24-25(29)8-5-9-26(24)30)17-21-15-33-22(16-32-21)18-35-11-13-36(14-12-35)27-23(7-6-10-31-27)28(37)38-20(2)3/h5-10,15-16,20H,4,11-14,17-19H2,1-3H3
InChIKeyGXKHJOSHMKNABE-UHFFFAOYSA-N
MW541.07 g/mol
LogP4.57
Rot. Bonds10

About propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67322810) has the molecular formula C28H34ClFN6O2 and a molecular weight of 541.07 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67322810
Molecular FormulaC28H34ClFN6O2
Molecular Weight541.07 g/mol
Exact Mass540.24
IUPAC Namepropan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1cnc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cn1)Cc1c(F)cccc1Cl
InChIInChI=1S/C28H34ClFN6O2/c1-4-34(19-24-25(29)8-5-9-26(24)30)17-21-15-33-22(16-32-21)18-35-11-13-36(14-12-35)27-23(7-6-10-31-27)28(37)38-20(2)3/h5-10,15-16,20H,4,11-14,17-19H2,1-3H3
InChIKeyGXKHJOSHMKNABE-UHFFFAOYSA-N
XLogP4.57
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.07
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

Ethyl 5-chloro-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751850
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
Propan-2-yl 6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 1483238
Propan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 4434846
Methyl 2-(4-chlorophenyl)-3-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 51359798
methyl 5-chloro-6-(2-morpholino-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinate
CID 52948674
Ethyl 5-chloro-6-(4-{[(4-fluorobenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751708
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
Ethyl 6-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
CID 59191482
Methyl 6-[4-[6-(3-chloro-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59191615

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67322810) is propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CCN(Cc1cnc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cn1)Cc1c(F)cccc1Cl.
What is the InChIKey of propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is GXKHJOSHMKNABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN6O2/c1-4-34(19-24-25(29)8-5-9-26(24)30)17-21-15-33-22(16-32-21)18-35-11-13-36(14-12-35)27-23(7-6-10-31-27)28(37)38-20(2)3/h5-10,15-16,20H,4,11-14,17-19H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 541.07 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).