methyl 6-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate

C25H32ClFN4O2 — CID 59427675

IUPACmethyl 6-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C[C@H](C)N(C3CCN(Cc4ccc(Cl)cc4F)CC3)C[C@H]2C)nc1
InChIInChI=1S/C25H32ClFN4O2/c1-17-15-31(24-7-5-19(13-28-24)25(32)33-3)18(2)14-30(17)22-8-10-29(11-9-22)16-20-4-6-21(26)12-23(20)27/h4-7,12-13,17-18,22H,8-11,14-16H2,1-3H3/t17-,18+/m0/s1
InChIKeyVZRYSDPUXMPYHN-ZWKOTPCHSA-N
MW475.01 g/mol
LogP4.22
Rot. Bonds5

About methyl 6-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate

methyl 6-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate (PubChem CID 59427675) has the molecular formula C25H32ClFN4O2 and a molecular weight of 475.01 g/mol. Its IUPAC name is methyl 6-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate
PubChem CID59427675
Molecular FormulaC25H32ClFN4O2
Molecular Weight475.01 g/mol
Exact Mass474.22
IUPAC Namemethyl 6-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C[C@H](C)N(C3CCN(Cc4ccc(Cl)cc4F)CC3)C[C@H]2C)nc1
InChIInChI=1S/C25H32ClFN4O2/c1-17-15-31(24-7-5-19(13-28-24)25(32)33-3)18(2)14-30(17)22-8-10-29(11-9-22)16-20-4-6-21(26)12-23(20)27/h4-7,12-13,17-18,22H,8-11,14-16H2,1-3H3/t17-,18+/m0/s1
InChIKeyVZRYSDPUXMPYHN-ZWKOTPCHSA-N
XLogP4.22
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

FG 5893
CID 127728
Methyl 6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate
CID 1483244
Allyl 6-(4-phenylpiperazino)nicotinate
CID 3609289
Methyl 2-[1-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 3238339
2-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole
CID 11856830
Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
Ethyl 5-chloro-6-[4-({[1-(3-isopropenylphenyl)-1methylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24750561
Ethyl 5-chloro-6-(4-{[(3,4-dichlorobenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751576
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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate (CID 59427675) is methyl 6-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2C[C@H](C)N(C3CCN(Cc4ccc(Cl)cc4F)CC3)C[C@H]2C)nc1.
What is the InChIKey of methyl 6-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is VZRYSDPUXMPYHN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H32ClFN4O2/c1-17-15-31(24-7-5-19(13-28-24)25(32)33-3)18(2)14-30(17)22-8-10-29(11-9-22)16-20-4-6-21(26)12-23(20)27/h4-7,12-13,17-18,22H,8-11,14-16H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of methyl 6-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate?
methyl 6-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 475.01 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2R,5S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59427675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).