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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[4-(5-amino-3-chloropyrazin-2-yl)phenyl]cyclobutyl]carbamate
CID 56954771
tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate
CID 172615876
tert-butyl N-[1-(3-bromo-4-fluorophenyl)cyclobutyl]carbamate
CID 129056408
tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972273
tert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate
CID 169468572
tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate
CID 46856381
tert-butyl N-[3-(4-chloro-2-pyridinyl)oxetan-3-yl]carbamate
CID 166161006
tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 58524156
tert-butyl N-[1-(4-chloro-3-pyridinyl)cyclopropyl]carbamate
CID 129242449
tert-butyl N-[1-(3-aminophenyl)cyclobutyl]carbamate
CID 22981091
tert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate
CID 161025126
2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 158821519

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).