2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide

C32H41ClN6O5SSi — CID 151441995

IUPAC2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(-c2ccco2)nnc1N(CC[Si](C)(C)C)S(=O)(=O)CCc1ncc(Cl)cc1C1=CCN(C)CC1
InChIInChI=1S/C32H41ClN6O5SSi/c1-37-15-12-23(13-16-37)25-21-24(33)22-34-26(25)14-19-45(40,41)38(17-20-46(4,5)6)32-36-35-31(29-11-8-18-44-29)39(32)30-27(42-2)9-7-10-28(30)43-3/h7-12,18,21-22H,13-17,19-20H2,1-6H3
InChIKeyPESDBNRBYYMBQG-UHFFFAOYSA-N
MW685.32 g/mol
LogP6.03
Rot. Bonds13

About 2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide

2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide (PubChem CID 151441995) has the molecular formula C32H41ClN6O5SSi and a molecular weight of 685.32 g/mol. Its IUPAC name is 2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide
PubChem CID151441995
Molecular FormulaC32H41ClN6O5SSi
Molecular Weight685.32 g/mol
Exact Mass684.23
IUPAC Name2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(-c2ccco2)nnc1N(CC[Si](C)(C)C)S(=O)(=O)CCc1ncc(Cl)cc1C1=CCN(C)CC1
InChIInChI=1S/C32H41ClN6O5SSi/c1-37-15-12-23(13-16-37)25-21-24(33)22-34-26(25)14-19-45(40,41)38(17-20-46(4,5)6)32-36-35-31(29-11-8-18-44-29)39(32)30-27(42-2)9-7-10-28(30)43-3/h7-12,18,21-22H,13-17,19-20H2,1-6H3
InChIKeyPESDBNRBYYMBQG-UHFFFAOYSA-N
XLogP6.03
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.32
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide?
The IUPAC name of 2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide (CID 151441995) is 2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide.
What is the SMILES notation for 2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide?
The canonical SMILES for 2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide is COc1cccc(OC)c1-n1c(-c2ccco2)nnc1N(CC[Si](C)(C)C)S(=O)(=O)CCc1ncc(Cl)cc1C1=CCN(C)CC1.
What is the InChIKey of 2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide?
The InChIKey is PESDBNRBYYMBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN6O5SSi/c1-37-15-12-23(13-16-37)25-21-24(33)22-34-26(25)14-19-45(40,41)38(17-20-46(4,5)6)32-36-35-31(29-11-8-18-44-29)39(32)30-27(42-2)9-7-10-28(30)43-3/h7-12,18,21-22H,13-17,19-20H2,1-6H3.
What are the key properties of 2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide?
2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide has a molecular weight of 685.32 g/mol, XLogP of 6.03, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethanesulfonamide is sourced from PubChem (CID 151441995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).