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

C24H30ClFN4O2 — CID 59427489

IUPACmethyl 5-chloro-6-[(3S)-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(F)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C24H30ClFN4O2/c1-17-15-29(23-22(25)13-19(14-27-23)24(31)32-2)11-12-30(17)21-7-9-28(10-8-21)16-18-3-5-20(26)6-4-18/h3-6,13-14,17,21H,7-12,15-16H2,1-2H3/t17-/m0/s1
InChIKeyFMGCZKIGXPQSRD-KRWDZBQOSA-N
MW460.98 g/mol
LogP3.84
Rot. Bonds5

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

methyl 5-chloro-6-[(3S)-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate (PubChem CID 59427489) has the molecular formula C24H30ClFN4O2 and a molecular weight of 460.98 g/mol. Its IUPAC name is methyl 5-chloro-6-[(3S)-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-[(3S)-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
PubChem CID59427489
Molecular FormulaC24H30ClFN4O2
Molecular Weight460.98 g/mol
Exact Mass460.20
IUPAC Namemethyl 5-chloro-6-[(3S)-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(F)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C24H30ClFN4O2/c1-17-15-29(23-22(25)13-19(14-27-23)24(31)32-2)11-12-30(17)21-7-9-28(10-8-21)16-18-3-5-20(26)6-4-18/h3-6,13-14,17,21H,7-12,15-16H2,1-2H3/t17-/m0/s1
InChIKeyFMGCZKIGXPQSRD-KRWDZBQOSA-N
XLogP3.84
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-[(3S)-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-6-[(3S)-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate (CID 59427489) is methyl 5-chloro-6-[(3S)-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-[(3S)-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-6-[(3S)-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(F)cc4)CC3)[C@@H](C)C2)c(Cl)c1.
What is the InChIKey of methyl 5-chloro-6-[(3S)-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is FMGCZKIGXPQSRD-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30ClFN4O2/c1-17-15-29(23-22(25)13-19(14-27-23)24(31)32-2)11-12-30(17)21-7-9-28(10-8-21)16-18-3-5-20(26)6-4-18/h3-6,13-14,17,21H,7-12,15-16H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl 5-chloro-6-[(3S)-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?
methyl 5-chloro-6-[(3S)-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 460.98 g/mol, XLogP of 3.84, 5 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-fluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59427489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).