[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]carbamate

C22H16F5N9O3 — CID 166129640

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]carbamate (PubChem CID 166129640) has the molecular formula C22H16F5N9O3 and a molecular weight of 549.42 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]carbamate
• PubChem CID: 166129640
• Molecular Formula: C22H16F5N9O3
• Molecular Weight: 549.42 g/mol
• Exact Mass: 549.13
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ncc(NC(=O)c3cnc(C(F)(F)F)nc3)cn2)cnn1C)c1cc(F)cnc1F
• InChI: InChI=1S/C22H16F5N9O3/c1-10(14-3-12(23)6-28-16(14)24)39-21(38)35-18-15(9-33-36(18)2)17-29-7-13(8-30-17)34-19(37)11-4-31-20(32-5-11)22(25,26)27/h3-10H,1-2H3,(H,34,37)(H,35,38)/t10-/m1/s1
• InChIKey: MAJBSAYEUCLSFT-SNVBAGLBSA-N
• XLogP: 3.92
• TPSA: 149.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.42
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]carbamate?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]carbamate (CID 166129640) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]carbamate.

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

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ncc(NC(=O)c3cnc(C(F)(F)F)nc3)cn2)cnn1C)c1cc(F)cnc1F.

What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]carbamate?

The InChIKey is MAJBSAYEUCLSFT-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H16F5N9O3/c1-10(14-3-12(23)6-28-16(14)24)39-21(38)35-18-15(9-33-36(18)2)17-29-7-13(8-30-17)34-19(37)11-4-31-20(32-5-11)22(25,26)27/h3-10H,1-2H3,(H,34,37)(H,35,38)/t10-/m1/s1.

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

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]carbamate has a molecular weight of 549.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]carbamate is sourced from PubChem (CID 166129640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).