[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[6-methyl-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate

C23H18F5N9O3 — CID 162377510

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[6-methyl-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
SMILESCc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2F)ccc1NC(=O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C23H18F5N9O3/c1-10-15(33-20(38)12-7-30-21(31-8-12)23(26,27)28)4-5-16(32-10)17-19(37(3)36-35-17)34-22(39)40-11(2)14-6-13(24)9-29-18(14)25/h4-9,11H,1-3H3,(H,33,38)(H,34,39)/t11-/m1/s1
InChIKeyMZCBJROQRBZTCL-LLVKDONJSA-N
MW563.45 g/mol
LogP4.23
Rot. Bonds6

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[6-methyl-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[6-methyl-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate (PubChem CID 162377510) has the molecular formula C23H18F5N9O3 and a molecular weight of 563.45 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[6-methyl-5-[[2-(trifluoromethyl)pyrimidine-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-[6-methyl-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
PubChem CID162377510
Molecular FormulaC23H18F5N9O3
Molecular Weight563.45 g/mol
Exact Mass563.15
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[6-methyl-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
SMILESCc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2F)ccc1NC(=O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C23H18F5N9O3/c1-10-15(33-20(38)12-7-30-21(31-8-12)23(26,27)28)4-5-16(32-10)17-19(37(3)36-35-17)34-22(39)40-11(2)14-6-13(24)9-29-18(14)25/h4-9,11H,1-3H3,(H,33,38)(H,34,39)/t11-/m1/s1
InChIKeyMZCBJROQRBZTCL-LLVKDONJSA-N
XLogP4.23
TPSA149.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[6-methyl-5-[[2-(trifluoromethyl)pyrimidine-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-[6-methyl-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate (CID 162377510) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[6-methyl-5-[[2-(trifluoromethyl)pyrimidine-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-[6-methyl-5-[[2-(trifluoromethyl)pyrimidine-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-[6-methyl-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate is Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2F)ccc1NC(=O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[6-methyl-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?
The InChIKey is MZCBJROQRBZTCL-LLVKDONJSA-N. The full InChI is InChI=1S/C23H18F5N9O3/c1-10-15(33-20(38)12-7-30-21(31-8-12)23(26,27)28)4-5-16(32-10)17-19(37(3)36-35-17)34-22(39)40-11(2)14-6-13(24)9-29-18(14)25/h4-9,11H,1-3H3,(H,33,38)(H,34,39)/t11-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[6-methyl-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[6-methyl-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate has a molecular weight of 563.45 g/mol, XLogP of 4.23, 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-[3-methyl-5-[6-methyl-5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate is sourced from PubChem (CID 162377510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).