methyl 4-cyano-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate

C22H21N7O3 — CID 121413491

IUPACmethyl 4-cyano-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)ccnc1N[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C22H21N7O3/c1-14-11-16(27-20-19(22(31)32-2)15(12-23)7-8-24-20)13-28(14)21(30)17-5-3-4-6-18(17)29-25-9-10-26-29/h3-10,14,16H,11,13H2,1-2H3,(H,24,27)/t14-,16-/m1/s1
InChIKeyANGYLPZEAOBQHO-GDBMZVCRSA-N
MW431.46 g/mol
LogP2.04
Rot. Bonds5

About methyl 4-cyano-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate

methyl 4-cyano-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate (PubChem CID 121413491) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is methyl 4-cyano-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
PubChem CID121413491
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Namemethyl 4-cyano-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)ccnc1N[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C22H21N7O3/c1-14-11-16(27-20-19(22(31)32-2)15(12-23)7-8-24-20)13-28(14)21(30)17-5-3-4-6-18(17)29-25-9-10-26-29/h3-10,14,16H,11,13H2,1-2H3,(H,24,27)/t14-,16-/m1/s1
InChIKeyANGYLPZEAOBQHO-GDBMZVCRSA-N
XLogP2.04
TPSA126.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-cyano-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate (CID 121413491) is methyl 4-cyano-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-cyano-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate is COC(=O)c1c(C#N)ccnc1N[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.
What is the InChIKey of methyl 4-cyano-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate?
The InChIKey is ANGYLPZEAOBQHO-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H21N7O3/c1-14-11-16(27-20-19(22(31)32-2)15(12-23)7-8-24-20)13-28(14)21(30)17-5-3-4-6-18(17)29-25-9-10-26-29/h3-10,14,16H,11,13H2,1-2H3,(H,24,27)/t14-,16-/m1/s1.
What are the key properties of methyl 4-cyano-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate?
methyl 4-cyano-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate has a molecular weight of 431.46 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 121413491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).