2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid

C23H21Cl2F2N3O2S — CID 69204669

IUPAC2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)c1cc(C(Sc2ccc(Cl)cc2)c2cc(F)ccc2F)c(Cl)cn1)C(=O)O
InChIInChI=1S/C23H21Cl2F2N3O2S/c1-29(9-10-30(2)23(31)32)21-12-17(19(25)13-28-21)22(18-11-15(26)5-8-20(18)27)33-16-6-3-14(24)4-7-16/h3-8,11-13,22H,9-10H2,1-2H3,(H,31,32)
InChIKeyIHYPRLVEGXDJRI-UHFFFAOYSA-N
MW512.41 g/mol
LogP6.59
Rot. Bonds8

About 2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid

2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid (PubChem CID 69204669) has the molecular formula C23H21Cl2F2N3O2S and a molecular weight of 512.41 g/mol. Its IUPAC name is 2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid
PubChem CID69204669
Molecular FormulaC23H21Cl2F2N3O2S
Molecular Weight512.41 g/mol
Exact Mass511.07
IUPAC Name2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)c1cc(C(Sc2ccc(Cl)cc2)c2cc(F)ccc2F)c(Cl)cn1)C(=O)O
InChIInChI=1S/C23H21Cl2F2N3O2S/c1-29(9-10-30(2)23(31)32)21-12-17(19(25)13-28-21)22(18-11-15(26)5-8-20(18)27)33-16-6-3-14(24)4-7-16/h3-8,11-13,22H,9-10H2,1-2H3,(H,31,32)
InChIKeyIHYPRLVEGXDJRI-UHFFFAOYSA-N
XLogP6.59
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.41
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid 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

tert-butyl N-[2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl]-N-methylcarbamate
CID 59750733
N-[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]methanesulfonamide
CID 23114712
3-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]amino]-2,2-dimethylpropan-1-ol
CID 23114783
1-[5-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-4-methyl-2-pyridinyl]propan-1-one
CID 71146185
2-chloro-4-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]pyridine
CID 150986572
5-chloro-2-[(4-fluorophenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 114919316
(Z)-1-[5-[(2,5-difluorophenyl)-(4-phosphanylphenyl)sulfanylmethyl]-4-methyl-2-pyridinyl]-N-ethyl-N-methylpent-1-en-1-amine
CID 143307917
2-(4-chlorophenyl)sulfanyl-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide
CID 134046656
2-(2-amino-5-fluoro-N-methylanilino)ethyl-methylcarbamic acid
CID 135325242
5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-[2-(dimethylamino)ethylsulfanyl]pyridin-2-amine
CID 142980689
2-(2,5-difluorophenyl)-2-[[6-(dimethylamino)-3-pyridinyl]methylamino]acetic acid
CID 167776127
4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid
CID 82386520

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid?
The IUPAC name of 2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid (CID 69204669) is 2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid is CN(CCN(C)c1cc(C(Sc2ccc(Cl)cc2)c2cc(F)ccc2F)c(Cl)cn1)C(=O)O.
What is the InChIKey of 2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid?
The InChIKey is IHYPRLVEGXDJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F2N3O2S/c1-29(9-10-30(2)23(31)32)21-12-17(19(25)13-28-21)22(18-11-15(26)5-8-20(18)27)33-16-6-3-14(24)4-7-16/h3-8,11-13,22H,9-10H2,1-2H3,(H,31,32).
What are the key properties of 2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid?
2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid has a molecular weight of 512.41 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-[(4-chlorophenyl)sulfanyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-methylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 69204669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).