[(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate

C16H15ClFN7O2 — CID 162377639

IUPAC[(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(N)cn2)nnn1C)c1cc(Cl)cnc1F
InChIInChI=1S/C16H15ClFN7O2/c1-8(11-5-9(17)6-21-14(11)18)27-16(26)22-15-13(23-24-25(15)2)12-4-3-10(19)7-20-12/h3-8H,19H2,1-2H3,(H,22,26)/t8-/m1/s1
InChIKeySSPSFGLENSLFGQ-MRVPVSSYSA-N
MW391.79 g/mol
LogP2.96
Rot. Bonds4

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

[(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate (PubChem CID 162377639) has the molecular formula C16H15ClFN7O2 and a molecular weight of 391.79 g/mol. Its IUPAC name is [(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
PubChem CID162377639
Molecular FormulaC16H15ClFN7O2
Molecular Weight391.79 g/mol
Exact Mass391.10
IUPAC Name[(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(N)cn2)nnn1C)c1cc(Cl)cnc1F
InChIInChI=1S/C16H15ClFN7O2/c1-8(11-5-9(17)6-21-14(11)18)27-16(26)22-15-13(23-24-25(15)2)12-4-3-10(19)7-20-12/h3-8H,19H2,1-2H3,(H,22,26)/t8-/m1/s1
InChIKeySSPSFGLENSLFGQ-MRVPVSSYSA-N
XLogP2.96
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(5-chloro-2-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate (CID 162377639) is [(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(N)cn2)nnn1C)c1cc(Cl)cnc1F.
What is the InChIKey of [(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
The InChIKey is SSPSFGLENSLFGQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H15ClFN7O2/c1-8(11-5-9(17)6-21-14(11)18)27-16(26)22-15-13(23-24-25(15)2)12-4-3-10(19)7-20-12/h3-8H,19H2,1-2H3,(H,22,26)/t8-/m1/s1.
What are the key properties of [(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate has a molecular weight of 391.79 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).