propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

C30H34ClFN4O3 — CID 67322077

IUPACpropan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C30H34ClFN4O3/c1-4-35(29(37)27-25(31)8-5-9-26(27)32)20-23-12-10-22(11-13-23)19-34-15-17-36(18-16-34)28-24(7-6-14-33-28)30(38)39-21(2)3/h5-14,21H,4,15-20H2,1-3H3
InChIKeyOLLFLWGLYZSPGX-UHFFFAOYSA-N
MW553.08 g/mol
LogP5.42
Rot. Bonds9

About propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67322077) has the molecular formula C30H34ClFN4O3 and a molecular weight of 553.08 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67322077
Molecular FormulaC30H34ClFN4O3
Molecular Weight553.08 g/mol
Exact Mass552.23
IUPAC Namepropan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C30H34ClFN4O3/c1-4-35(29(37)27-25(31)8-5-9-26(27)32)20-23-12-10-22(11-13-23)19-34-15-17-36(18-16-34)28-24(7-6-14-33-28)30(38)39-21(2)3/h5-14,21H,4,15-20H2,1-3H3
InChIKeyOLLFLWGLYZSPGX-UHFFFAOYSA-N
XLogP5.42
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.08
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Methyl 2-[1-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 3238339
Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
Ethyl 6-{4-[(benzoylamino)carbonothioyl]piperazin-1-yl}-5-chloronicotinate
CID 24751017
Ethyl 5-chloro-6-(4-{[(2-methylbenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751577
Ethyl 5-chloro-6-(4-{[(4-methylbenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751710
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-({[(1S)-1-phenylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24751996
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
Isopropyl 2-[4-(4-fluorophenyl)piperazino]nicotinate
CID 4434846

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67322077) is propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1)C(=O)c1c(F)cccc1Cl.
What is the InChIKey of propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is OLLFLWGLYZSPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN4O3/c1-4-35(29(37)27-25(31)8-5-9-26(27)32)20-23-12-10-22(11-13-23)19-34-15-17-36(18-16-34)28-24(7-6-14-33-28)30(38)39-21(2)3/h5-14,21H,4,15-20H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 553.08 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[4-[[(2-chloro-6-fluorobenzoyl)-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).