[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate

C25H24F2N10O4 — CID 162377643

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate (PubChem CID 162377643) has the molecular formula C25H24F2N10O4 and a molecular weight of 566.53 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate
• PubChem CID: 162377643
• Molecular Formula: C25H24F2N10O4
• Molecular Weight: 566.53 g/mol
• Exact Mass: 566.20
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3cnc(N4CCOCC4)nc3)cn2)nnn1C)c1cc(F)cnc1F
• InChI: InChI=1S/C25H24F2N10O4/c1-14(18-9-16(26)12-29-21(18)27)41-25(39)33-22-20(34-35-36(22)2)19-4-3-17(13-28-19)32-23(38)15-10-30-24(31-11-15)37-5-7-40-8-6-37/h3-4,9-14H,5-8H2,1-2H3,(H,32,38)(H,33,39)/t14-/m1/s1
• InChIKey: YTGSMYZMPCRHPR-CQSZACIVSA-N
• XLogP: 2.74
• TPSA: 162.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate (CID 162377643) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3cnc(N4CCOCC4)nc3)cn2)nnn1C)c1cc(F)cnc1F.

What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate?

The InChIKey is YTGSMYZMPCRHPR-CQSZACIVSA-N. The full InChI is InChI=1S/C25H24F2N10O4/c1-14(18-9-16(26)12-29-21(18)27)41-25(39)33-22-20(34-35-36(22)2)19-4-3-17(13-28-19)32-23(38)15-10-30-24(31-11-15)37-5-7-40-8-6-37/h3-4,9-14H,5-8H2,1-2H3,(H,32,38)(H,33,39)/t14-/m1/s1.

What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate?

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate has a molecular weight of 566.53 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate is sourced from PubChem (CID 162377643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).