N-[6-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide

C22H23F4N7O3 — CID 167301818

About N-[6-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide

N-[6-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide (PubChem CID 167301818) has the molecular formula C22H23F4N7O3 and a molecular weight of 509.46 g/mol. Its IUPAC name is N-[6-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide
• PubChem CID: 167301818
• Molecular Formula: C22H23F4N7O3
• Molecular Weight: 509.46 g/mol
• Exact Mass: 509.18
• IUPAC Name: N-[6-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide
• SMILES: C[C@@H](OC(O)Nc1c(-c2ccc(NC(=O)C3(C)CC(F)(F)C3)cn2)nnn1C)c1cc(F)cnc1F
• InChI: InChI=1S/C22H23F4N7O3/c1-11(14-6-12(23)7-28-17(14)24)36-20(35)30-18-16(31-32-33(18)3)15-5-4-13(8-27-15)29-19(34)21(2)9-22(25,26)10-21/h4-8,11,20,30,35H,9-10H2,1-3H3,(H,29,34)/t11-,20?/m1/s1
• InChIKey: CZKXMWJYEGIEOQ-UAPALYRASA-N
• XLogP: 3.39
• TPSA: 127.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.46
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide?

The IUPAC name of N-[6-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide (CID 167301818) is N-[6-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide.

What is the SMILES notation for N-[6-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide?

The canonical SMILES for N-[6-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide is C[C@@H](OC(O)Nc1c(-c2ccc(NC(=O)C3(C)CC(F)(F)C3)cn2)nnn1C)c1cc(F)cnc1F.

What is the InChIKey of N-[6-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide?

The InChIKey is CZKXMWJYEGIEOQ-UAPALYRASA-N. The full InChI is InChI=1S/C22H23F4N7O3/c1-11(14-6-12(23)7-28-17(14)24)36-20(35)30-18-16(31-32-33(18)3)15-5-4-13(8-27-15)29-19(34)21(2)9-22(25,26)10-21/h4-8,11,20,30,35H,9-10H2,1-3H3,(H,29,34)/t11-,20?/m1/s1.

What are the key properties of N-[6-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide?

N-[6-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide has a molecular weight of 509.46 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[5-[[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-hydroxymethyl]amino]-1-methyltriazol-4-yl]-3-pyridinyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 167301818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).