2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C27H29F3N6O3S — CID 23150920

About 2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 23150920) has the molecular formula C27H29F3N6O3S and a molecular weight of 574.63 g/mol. Its IUPAC name is 2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• PubChem CID: 23150920
• Molecular Formula: C27H29F3N6O3S
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.20
• IUPAC Name: 2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• SMILES: O=C(CNCCN1CCCC1)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1
• InChI: InChI=1S/C27H29F3N6O3S/c28-27(29,30)39-21-7-5-20(6-8-21)34-25(38)22-4-3-10-33-26(22)40-18-19-9-11-32-23(16-19)35-24(37)17-31-12-15-36-13-1-2-14-36/h3-11,16,31H,1-2,12-15,17-18H2,(H,34,38)(H,32,35,37)
• InChIKey: LRZGPAFDKVWLFN-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 23150920) is 2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(CNCCN1CCCC1)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1.

What is the InChIKey of 2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

The InChIKey is LRZGPAFDKVWLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3S/c28-27(29,30)39-21-7-5-20(6-8-21)34-25(38)22-4-3-10-33-26(22)40-18-19-9-11-32-23(16-19)35-24(37)17-31-12-15-36-13-1-2-14-36/h3-11,16,31H,1-2,12-15,17-18H2,(H,34,38)(H,32,35,37).

What are the key properties of 2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 574.63 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23150920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).