[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]-3-methyltriazol-4-yl]carbamate

C21H17F3N10O3 — CID 162377539

About [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377539) has the molecular formula C21H17F3N10O3 and a molecular weight of 514.43 g/mol. Its IUPAC name is [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 162377539
• Molecular Formula: C21H17F3N10O3
• Molecular Weight: 514.43 g/mol
• Exact Mass: 514.14
• IUPAC Name: [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]-3-methyltriazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2cnc(NC(=O)c3cnc(C(F)F)nc3)cn2)nnn1C)c1cccnc1F
• InChI: InChI=1S/C21H17F3N10O3/c1-10(12-4-3-5-25-17(12)24)37-21(36)31-19-15(32-33-34(19)2)13-8-27-14(9-26-13)30-20(35)11-6-28-18(16(22)23)29-7-11/h3-10,16H,1-2H3,(H,31,36)(H,27,30,35)/t10-/m1/s1
• InChIKey: NSVPMTKTWXPTOW-SNVBAGLBSA-N
• XLogP: 3.10
• TPSA: 162.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]-3-methyltriazol-4-yl]carbamate (CID 162377539) is [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]-3-methyltriazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]-3-methyltriazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2cnc(NC(=O)c3cnc(C(F)F)nc3)cn2)nnn1C)c1cccnc1F.

What is the InChIKey of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]-3-methyltriazol-4-yl]carbamate?

The InChIKey is NSVPMTKTWXPTOW-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H17F3N10O3/c1-10(12-4-3-5-25-17(12)24)37-21(36)31-19-15(32-33-34(19)2)13-8-27-14(9-26-13)30-20(35)11-6-28-18(16(22)23)29-7-11/h3-10,16H,1-2H3,(H,31,36)(H,27,30,35)/t10-/m1/s1.

What are the key properties of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]-3-methyltriazol-4-yl]carbamate?

[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 514.43 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).