6-[(3R)-3-methylpyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C21H19F3N4O2S — CID 121335564

About 6-[(3R)-3-methylpyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-[(3R)-3-methylpyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 121335564) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is 6-[(3R)-3-methylpyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(3R)-3-methylpyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• PubChem CID: 121335564
• Molecular Formula: C21H19F3N4O2S
• Molecular Weight: 448.47 g/mol
• Exact Mass: 448.12
• IUPAC Name: 6-[(3R)-3-methylpyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• SMILES: C[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2nccs2)C1
• InChI: InChI=1S/C21H19F3N4O2S/c1-13-6-8-28(12-13)18-17(20-25-7-9-31-20)10-14(11-26-18)19(29)27-15-2-4-16(5-3-15)30-21(22,23)24/h2-5,7,9-11,13H,6,8,12H2,1H3,(H,27,29)/t13-/m1/s1
• InChIKey: PKJRUQZWDMSQER-CYBMUJFWSA-N
• XLogP: 5.20
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.47
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-methylpyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

The IUPAC name of 6-[(3R)-3-methylpyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 121335564) is 6-[(3R)-3-methylpyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(3R)-3-methylpyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[(3R)-3-methylpyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is C[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2nccs2)C1.

What is the InChIKey of 6-[(3R)-3-methylpyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

The InChIKey is PKJRUQZWDMSQER-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c1-13-6-8-28(12-13)18-17(20-25-7-9-31-20)10-14(11-26-18)19(29)27-15-2-4-16(5-3-15)30-21(22,23)24/h2-5,7,9-11,13H,6,8,12H2,1H3,(H,27,29)/t13-/m1/s1.

What are the key properties of 6-[(3R)-3-methylpyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

6-[(3R)-3-methylpyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 448.47 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-methylpyrrolidin-1-yl]-5-(1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 121335564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).