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

C17H15F2N7O4 — CID 175412716

IUPAC1-(2,5-difluoro-3-pyridinyl)ethyl N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
SMILESCC(OC(=O)Nc1c(-c2ccc(OC(N)=O)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C17H15F2N7O4/c1-8(11-5-9(18)6-22-14(11)19)29-17(28)23-15-13(24-25-26(15)2)12-4-3-10(7-21-12)30-16(20)27/h3-8H,1-2H3,(H2,20,27)(H,23,28)
InChIKeyKDAQRKYHOHZUTN-UHFFFAOYSA-N
MW419.35 g/mol
LogP2.32
Rot. Bonds5

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

1-(2,5-difluoro-3-pyridinyl)ethyl N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate (PubChem CID 175412716) has the molecular formula C17H15F2N7O4 and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-(2,5-difluoro-3-pyridinyl)ethyl N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(2,5-difluoro-3-pyridinyl)ethyl N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
PubChem CID175412716
Molecular FormulaC17H15F2N7O4
Molecular Weight419.35 g/mol
Exact Mass419.12
IUPAC Name1-(2,5-difluoro-3-pyridinyl)ethyl N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
SMILESCC(OC(=O)Nc1c(-c2ccc(OC(N)=O)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C17H15F2N7O4/c1-8(11-5-9(18)6-22-14(11)19)29-17(28)23-15-13(24-25-26(15)2)12-4-3-10(7-21-12)30-16(20)27/h3-8H,1-2H3,(H2,20,27)(H,23,28)
InChIKeyKDAQRKYHOHZUTN-UHFFFAOYSA-N
XLogP2.32
TPSA147.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 52.32
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 1-(2,5-difluoro-3-pyridinyl)ethyl N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
The IUPAC name of 1-(2,5-difluoro-3-pyridinyl)ethyl N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate (CID 175412716) is 1-(2,5-difluoro-3-pyridinyl)ethyl N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for 1-(2,5-difluoro-3-pyridinyl)ethyl N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for 1-(2,5-difluoro-3-pyridinyl)ethyl N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate is CC(OC(=O)Nc1c(-c2ccc(OC(N)=O)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of 1-(2,5-difluoro-3-pyridinyl)ethyl N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
The InChIKey is KDAQRKYHOHZUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N7O4/c1-8(11-5-9(18)6-22-14(11)19)29-17(28)23-15-13(24-25-26(15)2)12-4-3-10(7-21-12)30-16(20)27/h3-8H,1-2H3,(H2,20,27)(H,23,28).
What are the key properties of 1-(2,5-difluoro-3-pyridinyl)ethyl N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
1-(2,5-difluoro-3-pyridinyl)ethyl N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate has a molecular weight of 419.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluoro-3-pyridinyl)ethyl N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 175412716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).