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

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

2-(((3R,6R)-1-(2-(2H-1,2,3-triazol-2-yl)benzoyl)-6-methylpiperidin-3-yl)amino)isonicotinonitrile
CID 76072813
methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 118180165
2-(4-{[3-(2-Cyano-acetylamino)-4-methyl-pyridin-2-ylamino]-methyl}-piperidin-1-yl)-benzoic acid methyl ester
CID 11293092
Methyl 5-methyl-4-[2-methyl-5-(methylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 24755185
Methyl 4-(5-carbamoyl-2-methylanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 24755187
2-(4-{[3-(2-Cyano-acetylamino)-4-methyl-pyridin-2-ylamino]-methyl}-3,6-dihydro-2H-pyridin-1-yl)-benzoic acid methyl ester
CID 44392012
methyl 5-[[4-carbamoyl-1-[(1S,2S)-2-cyanocyclohexyl]pyrazol-3-yl]amino]pyridine-3-carboxylate
CID 90367209
US10150751, Example 9
CID 121413466
US10150751, Example 11
CID 121413499
US10150751, Example 14
CID 132165650
US10150751, Example 17
CID 132165669
Methyl 2-[[1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carbonyl]amino]benzoate
CID 16021971

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).