N-[2-(3-methoxyphenyl)ethyl]-3-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C21H25N5O4S — CID 97448300

IUPACN-[2-(3-methoxyphenyl)ethyl]-3-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCOc1cccc(CCNC(=O)c2ccc3nnc([C@@H]4CCN(S(C)(=O)=O)C4)n3c2)c1
InChIInChI=1S/C21H25N5O4S/c1-30-18-5-3-4-15(12-18)8-10-22-21(27)17-6-7-19-23-24-20(26(19)14-17)16-9-11-25(13-16)31(2,28)29/h3-7,12,14,16H,8-11,13H2,1-2H3,(H,22,27)/t16-/m1/s1
InChIKeyUMYYCDQLPDDVJE-MRXNPFEDSA-N
MW443.53 g/mol
LogP1.46
Rot. Bonds7

About N-[2-(3-methoxyphenyl)ethyl]-3-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

N-[2-(3-methoxyphenyl)ethyl]-3-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 97448300) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-3-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-3-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID97448300
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-3-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCOc1cccc(CCNC(=O)c2ccc3nnc([C@@H]4CCN(S(C)(=O)=O)C4)n3c2)c1
InChIInChI=1S/C21H25N5O4S/c1-30-18-5-3-4-15(12-18)8-10-22-21(27)17-6-7-19-23-24-20(26(19)14-17)16-9-11-25(13-16)31(2,28)29/h3-7,12,14,16H,8-11,13H2,1-2H3,(H,22,27)/t16-/m1/s1
InChIKeyUMYYCDQLPDDVJE-MRXNPFEDSA-N
XLogP1.46
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134803137
3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(2-pyridin-3-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448306
N-(2-pyridin-3-ylethyl)-3-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448188
3-[1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131644011
3-[(3R)-1-benzylpyrrolidin-3-yl]-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448167
N-[2-(4-chlorophenyl)ethyl]-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134800728
3-(4-acetylpiperazin-1-yl)-N-[2-(3-methoxyphenyl)ethyl]indolizine-6-carboxamide
CID 97447981
3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134068840
N-[(3-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 5123401
4-N-cycloheptyl-1-N-[2-(3-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 109048043
N-[2-(3-methoxyphenyl)ethyl]-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044244
N-[2-(3-methoxyphenyl)ethyl]-5-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109227214

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-3-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-3-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 97448300) is N-[2-(3-methoxyphenyl)ethyl]-3-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-3-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-3-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is COc1cccc(CCNC(=O)c2ccc3nnc([C@@H]4CCN(S(C)(=O)=O)C4)n3c2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-3-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is UMYYCDQLPDDVJE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-30-18-5-3-4-15(12-18)8-10-22-21(27)17-6-7-19-23-24-20(26(19)14-17)16-9-11-25(13-16)31(2,28)29/h3-7,12,14,16H,8-11,13H2,1-2H3,(H,22,27)/t16-/m1/s1.
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-3-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
N-[2-(3-methoxyphenyl)ethyl]-3-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]-3-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 97448300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).