deuterio(fluoro)methane;3-methyl-2-[methyl-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile

C44H47FN14O2 — CID 162213193

About deuterio(fluoro)methane;3-methyl-2-[methyl-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile

deuterio(fluoro)methane;3-methyl-2-[methyl-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile (PubChem CID 162213193) has the molecular formula C44H47FN14O2 and a molecular weight of 823.96 g/mol. Its IUPAC name is deuterio(fluoro)methane;3-methyl-2-[methyl-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: deuterio(fluoro)methane;3-methyl-2-[methyl-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile
• PubChem CID: 162213193
• Molecular Formula: C44H47FN14O2
• Molecular Weight: 823.96 g/mol
• Exact Mass: 823.41
• IUPAC Name: deuterio(fluoro)methane;3-methyl-2-[methyl-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile
• SMILES: Cc1c(C#N)ccnc1N(C)[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.Cc1c(C#N)ccnc1N[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.[2H]CF
• InChI: InChI=1S/C22H23N7O.C21H21N7O.CH3F/c1-15-12-18(27(3)21-16(2)17(13-23)8-9-24-21)14-28(15)22(30)19-6-4-5-7-20(19)29-25-10-11-26-29;1-14-11-17(26-20-15(2)16(12-22)7-8-23-20)13-27(14)21(29)18-5-3-4-6-19(18)28-24-9-10-25-28;1-2/h4-11,15,18H,12,14H2,1-3H3;3-10,14,17H,11,13H2,1-2H3,(H,23,26);1H3/t15-,18-;14-,17-;/m11./s1/i;;1D
• InChIKey: ZTCYRAYSCLTKKU-ZOSKDYQOSA-N
• XLogP: 5.72
• TPSA: 190.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.96
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;3-methyl-2-[methyl-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile?

The IUPAC name of deuterio(fluoro)methane;3-methyl-2-[methyl-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile (CID 162213193) is deuterio(fluoro)methane;3-methyl-2-[methyl-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile.

What is the SMILES notation for deuterio(fluoro)methane;3-methyl-2-[methyl-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile?

The canonical SMILES for deuterio(fluoro)methane;3-methyl-2-[methyl-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile is Cc1c(C#N)ccnc1N(C)[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.Cc1c(C#N)ccnc1N[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.[2H]CF.

What is the InChIKey of deuterio(fluoro)methane;3-methyl-2-[methyl-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile?

The InChIKey is ZTCYRAYSCLTKKU-ZOSKDYQOSA-N. The full InChI is InChI=1S/C22H23N7O.C21H21N7O.CH3F/c1-15-12-18(27(3)21-16(2)17(13-23)8-9-24-21)14-28(15)22(30)19-6-4-5-7-20(19)29-25-10-11-26-29;1-14-11-17(26-20-15(2)16(12-22)7-8-23-20)13-27(14)21(29)18-5-3-4-6-19(18)28-24-9-10-25-28;1-2/h4-11,15,18H,12,14H2,1-3H3;3-10,14,17H,11,13H2,1-2H3,(H,23,26);1H3/t15-,18-;14-,17-;/m11./s1/i;;1D.

What are the key properties of deuterio(fluoro)methane;3-methyl-2-[methyl-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile?

deuterio(fluoro)methane;3-methyl-2-[methyl-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile has a molecular weight of 823.96 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(fluoro)methane;3-methyl-2-[methyl-[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;3-methyl-2-[[(3R,5R)-5-methyl-1-[2-(triazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile is sourced from PubChem (CID 162213193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).