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

C25H31Cl2FN4O2 — CID 59772625

IUPACmethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCC[C@H]1CN(c2ncc(C(=O)OC)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H31Cl2FN4O2/c1-3-20-16-31(24-22(27)12-18(14-29-24)25(33)34-2)10-11-32(20)21-6-8-30(9-7-21)15-17-4-5-19(26)13-23(17)28/h4-5,12-14,20-21H,3,6-11,15-16H2,1-2H3/t20-/m0/s1
InChIKeyXXYBRZOTBZZDES-FQEVSTJZSA-N
MW509.45 g/mol
LogP4.88
Rot. Bonds6

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

methyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate (PubChem CID 59772625) has the molecular formula C25H31Cl2FN4O2 and a molecular weight of 509.45 g/mol. Its IUPAC name is methyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate
PubChem CID59772625
Molecular FormulaC25H31Cl2FN4O2
Molecular Weight509.45 g/mol
Exact Mass508.18
IUPAC Namemethyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCC[C@H]1CN(c2ncc(C(=O)OC)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H31Cl2FN4O2/c1-3-20-16-31(24-22(27)12-18(14-29-24)25(33)34-2)10-11-32(20)21-6-8-30(9-7-21)15-17-4-5-19(26)13-23(17)28/h4-5,12-14,20-21H,3,6-11,15-16H2,1-2H3/t20-/m0/s1
InChIKeyXXYBRZOTBZZDES-FQEVSTJZSA-N
XLogP4.88
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

FG 5893
CID 127728
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 6-{4-[(benzoylamino)carbonothioyl]piperazin-1-yl}-5-chloronicotinate
CID 24751017
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
ethyl 5-chloro-6-[4-({[(1S)-1-phenylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24751996

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate (CID 59772625) is methyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate is CC[C@H]1CN(c2ncc(C(=O)OC)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of methyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is XXYBRZOTBZZDES-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31Cl2FN4O2/c1-3-20-16-31(24-22(27)12-18(14-29-24)25(33)34-2)10-11-32(20)21-6-8-30(9-7-21)15-17-4-5-19(26)13-23(17)28/h4-5,12-14,20-21H,3,6-11,15-16H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate?
methyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 509.45 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59772625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).