tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]cyclobutyl]carbamate

C17H21ClFN5O2 — CID 172615962

IUPACtert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]cyclobutyl]carbamate
SMILESCn1nc(-c2ccnc(Cl)c2F)c(C2(NC(=O)OC(C)(C)C)CCC2)n1
InChIInChI=1S/C17H21ClFN5O2/c1-16(2,3)26-15(25)21-17(7-5-8-17)13-12(22-24(4)23-13)10-6-9-20-14(18)11(10)19/h6,9H,5,7-8H2,1-4H3,(H,21,25)
InChIKeyJVMXMPBHJORYMT-UHFFFAOYSA-N
MW381.84 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]cyclobutyl]carbamate

tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]cyclobutyl]carbamate (PubChem CID 172615962) has the molecular formula C17H21ClFN5O2 and a molecular weight of 381.84 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]cyclobutyl]carbamate
PubChem CID172615962
Molecular FormulaC17H21ClFN5O2
Molecular Weight381.84 g/mol
Exact Mass381.14
IUPAC Nametert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]cyclobutyl]carbamate
SMILESCn1nc(-c2ccnc(Cl)c2F)c(C2(NC(=O)OC(C)(C)C)CCC2)n1
InChIInChI=1S/C17H21ClFN5O2/c1-16(2,3)26-15(25)21-17(7-5-8-17)13-12(22-24(4)23-13)10-6-9-20-14(18)11(10)19/h6,9H,5,7-8H2,1-4H3,(H,21,25)
InChIKeyJVMXMPBHJORYMT-UHFFFAOYSA-N
XLogP3.57
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]cyclobutyl]carbamate (CID 172615962) is tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]cyclobutyl]carbamate is Cn1nc(-c2ccnc(Cl)c2F)c(C2(NC(=O)OC(C)(C)C)CCC2)n1.
What is the InChIKey of tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]cyclobutyl]carbamate?
The InChIKey is JVMXMPBHJORYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5O2/c1-16(2,3)26-15(25)21-17(7-5-8-17)13-12(22-24(4)23-13)10-6-9-20-14(18)11(10)19/h6,9H,5,7-8H2,1-4H3,(H,21,25).
What are the key properties of tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]cyclobutyl]carbamate?
tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]cyclobutyl]carbamate has a molecular weight of 381.84 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]cyclobutyl]carbamate is sourced from PubChem (CID 172615962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).