[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate

C18H17F2N7O4 — CID 175412717

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
SMILESCc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2F)ccc1OC(N)=O
InChIInChI=1S/C18H17F2N7O4/c1-8-13(31-17(21)28)5-4-12(23-8)14-16(27(3)26-25-14)24-18(29)30-9(2)11-6-10(19)7-22-15(11)20/h4-7,9H,1-3H3,(H2,21,28)(H,24,29)/t9-/m1/s1
InChIKeyHQHGBCONAWTOLR-SECBINFHSA-N
MW433.38 g/mol
LogP2.63
Rot. Bonds5

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate (PubChem CID 175412717) has the molecular formula C18H17F2N7O4 and a molecular weight of 433.38 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
PubChem CID175412717
Molecular FormulaC18H17F2N7O4
Molecular Weight433.38 g/mol
Exact Mass433.13
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
SMILESCc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2F)ccc1OC(N)=O
InChIInChI=1S/C18H17F2N7O4/c1-8-13(31-17(21)28)5-4-12(23-8)14-16(27(3)26-25-14)24-18(29)30-9(2)11-6-10(19)7-22-15(11)20/h4-7,9H,1-3H3,(H2,21,28)(H,24,29)/t9-/m1/s1
InChIKeyHQHGBCONAWTOLR-SECBINFHSA-N
XLogP2.63
TPSA147.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[5-(5-carbamoyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate (CID 175412717) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate is Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cc(F)cnc2F)ccc1OC(N)=O.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
The InChIKey is HQHGBCONAWTOLR-SECBINFHSA-N. The full InChI is InChI=1S/C18H17F2N7O4/c1-8-13(31-17(21)28)5-4-12(23-8)14-16(27(3)26-25-14)24-18(29)30-9(2)11-6-10(19)7-22-15(11)20/h4-7,9H,1-3H3,(H2,21,28)(H,24,29)/t9-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate has a molecular weight of 433.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 175412717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).