2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine

C21H24ClF2N3O4S — CID 175131525

IUPAC2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine
SMILESCOC(=O)c1ccc(CN(CC(c2ccc(F)c(Cl)c2)N2CCC(F)CC2)S(=O)O)nc1
InChIInChI=1S/C21H24ClF2N3O4S/c1-31-21(28)15-2-4-17(25-11-15)12-27(32(29)30)13-20(26-8-6-16(23)7-9-26)14-3-5-19(24)18(22)10-14/h2-5,10-11,16,20H,6-9,12-13H2,1H3,(H,29,30)
InChIKeyCWJXUPDUJDHUOF-UHFFFAOYSA-N
MW487.96 g/mol
LogP3.77
Rot. Bonds8

About 2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine

2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine (PubChem CID 175131525) has the molecular formula C21H24ClF2N3O4S and a molecular weight of 487.96 g/mol. Its IUPAC name is 2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine.

Molecular Properties

Compound Name2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine
PubChem CID175131525
Molecular FormulaC21H24ClF2N3O4S
Molecular Weight487.96 g/mol
Exact Mass487.11
IUPAC Name2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine
SMILESCOC(=O)c1ccc(CN(CC(c2ccc(F)c(Cl)c2)N2CCC(F)CC2)S(=O)O)nc1
InChIInChI=1S/C21H24ClF2N3O4S/c1-31-21(28)15-2-4-17(25-11-15)12-27(32(29)30)13-20(26-8-6-16(23)7-9-26)14-3-5-19(24)18(22)10-14/h2-5,10-11,16,20H,6-9,12-13H2,1H3,(H,29,30)
InChIKeyCWJXUPDUJDHUOF-UHFFFAOYSA-N
XLogP3.77
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine with MolForge

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Related Compounds

Methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
CID 118211355
6-[[[1-(3-Chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyridine-3-carboxylic acid
CID 23626000
Methyl 6-({[1-(4-chlorobenzyl)-3-piperidinyl]amino}carbonyl)nicotinate
CID 23723262
Methyl 6-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]carbonyl}nicotinate
CID 23723812
2-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-chloropyridine-3-carboxylate
CID 21543523
4-Chloro-6-(2-trifluoromethyl-phenyl)-nicotinic acid ethyl ester
CID 23537174
Methyl 6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylate
CID 54673303
Methyl 5-chloro-2-(3-fluorobenzyl)nicotinate
CID 57572300
Methyl 5-chloro-2-(4-fluorobenzyl)nicotinate
CID 57572307
Methyl 5-chloro-2-(3-fluorophenyl)nicotinate
CID 58515983
Ethyl 4-chloro-6-(3,5-difluorophenyl)nicotinate
CID 59377638
Ethyl 4-chloro-6-(4-fluorophenyl)nicotinate
CID 59377648

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine?
The IUPAC name of 2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine (CID 175131525) is 2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine.
What is the SMILES notation for 2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine?
The canonical SMILES for 2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine is COC(=O)c1ccc(CN(CC(c2ccc(F)c(Cl)c2)N2CCC(F)CC2)S(=O)O)nc1.
What is the InChIKey of 2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine?
The InChIKey is CWJXUPDUJDHUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N3O4S/c1-31-21(28)15-2-4-17(25-11-15)12-27(32(29)30)13-20(26-8-6-16(23)7-9-26)14-3-5-19(24)18(22)10-14/h2-5,10-11,16,20H,6-9,12-13H2,1H3,(H,29,30).
What are the key properties of 2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine?
2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine has a molecular weight of 487.96 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine is sourced from PubChem (CID 175131525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).