N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-ethylsulfanyl-N-[(3R)-pyrrolidin-3-yl]pyridine-3-carboxamide

C24H26N6OS — CID 70233360

IUPACN-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-ethylsulfanyl-N-[(3R)-pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCCSc1ncccc1C(=O)N(Cc1cncn1Cc1ccc(C#N)cc1)[C@@H]1CCNC1
InChIInChI=1S/C24H26N6OS/c1-2-32-23-22(4-3-10-28-23)24(31)30(20-9-11-26-13-20)16-21-14-27-17-29(21)15-19-7-5-18(12-25)6-8-19/h3-8,10,14,17,20,26H,2,9,11,13,15-16H2,1H3/t20-/m1/s1
InChIKeyARINYFRJLCBKRH-HXUWFJFHSA-N
MW446.58 g/mol
LogP3.31
Rot. Bonds8

About N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-ethylsulfanyl-N-[(3R)-pyrrolidin-3-yl]pyridine-3-carboxamide

N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-ethylsulfanyl-N-[(3R)-pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 70233360) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-ethylsulfanyl-N-[(3R)-pyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-ethylsulfanyl-N-[(3R)-pyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID70233360
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC NameN-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-ethylsulfanyl-N-[(3R)-pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCCSc1ncccc1C(=O)N(Cc1cncn1Cc1ccc(C#N)cc1)[C@@H]1CCNC1
InChIInChI=1S/C24H26N6OS/c1-2-32-23-22(4-3-10-28-23)24(31)30(20-9-11-26-13-20)16-21-14-27-17-29(21)15-19-7-5-18(12-25)6-8-19/h3-8,10,14,17,20,26H,2,9,11,13,15-16H2,1H3/t20-/m1/s1
InChIKeyARINYFRJLCBKRH-HXUWFJFHSA-N
XLogP3.31
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-ethylsulfanyl-N-[(3R)-pyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-ethylsulfanyl-N-[(3R)-pyrrolidin-3-yl]pyridine-3-carboxamide (CID 70233360) is N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-ethylsulfanyl-N-[(3R)-pyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-ethylsulfanyl-N-[(3R)-pyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-ethylsulfanyl-N-[(3R)-pyrrolidin-3-yl]pyridine-3-carboxamide is CCSc1ncccc1C(=O)N(Cc1cncn1Cc1ccc(C#N)cc1)[C@@H]1CCNC1.
What is the InChIKey of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-ethylsulfanyl-N-[(3R)-pyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is ARINYFRJLCBKRH-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-2-32-23-22(4-3-10-28-23)24(31)30(20-9-11-26-13-20)16-21-14-27-17-29(21)15-19-7-5-18(12-25)6-8-19/h3-8,10,14,17,20,26H,2,9,11,13,15-16H2,1H3/t20-/m1/s1.
What are the key properties of N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-ethylsulfanyl-N-[(3R)-pyrrolidin-3-yl]pyridine-3-carboxamide?
N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-ethylsulfanyl-N-[(3R)-pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-2-ethylsulfanyl-N-[(3R)-pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 70233360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).