tert-butyl (2S,4S)-4-[7-bromo-8-chloro-6-fluoro-4-(2-methyl-3-pyridinyl)triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate

C27H26BrClFN7O2 — CID 157413860

IUPACtert-butyl (2S,4S)-4-[7-bromo-8-chloro-6-fluoro-4-(2-methyl-3-pyridinyl)triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
SMILESCc1ncccc1-c1nc2c(F)c(Br)c(Cl)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1
InChIInChI=1S/C27H26BrClFN7O2/c1-14-17(6-5-10-32-14)23-24-25(18-13-19(29)20(28)21(30)22(18)33-23)37(35-34-24)16-8-11-36(15(12-16)7-9-31)26(38)39-27(2,3)4/h5-6,10,13,15-16H,7-8,11-12H2,1-4H3/t15-,16+/m1/s1
InChIKeyBOPKUQBXCOHFEY-CVEARBPZSA-N
MW614.91 g/mol
LogP6.76
Rot. Bonds3

About tert-butyl (2S,4S)-4-[7-bromo-8-chloro-6-fluoro-4-(2-methyl-3-pyridinyl)triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate

tert-butyl (2S,4S)-4-[7-bromo-8-chloro-6-fluoro-4-(2-methyl-3-pyridinyl)triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 157413860) has the molecular formula C27H26BrClFN7O2 and a molecular weight of 614.91 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[7-bromo-8-chloro-6-fluoro-4-(2-methyl-3-pyridinyl)triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[7-bromo-8-chloro-6-fluoro-4-(2-methyl-3-pyridinyl)triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
PubChem CID157413860
Molecular FormulaC27H26BrClFN7O2
Molecular Weight614.91 g/mol
Exact Mass613.10
IUPAC Nametert-butyl (2S,4S)-4-[7-bromo-8-chloro-6-fluoro-4-(2-methyl-3-pyridinyl)triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate
SMILESCc1ncccc1-c1nc2c(F)c(Br)c(Cl)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1
InChIInChI=1S/C27H26BrClFN7O2/c1-14-17(6-5-10-32-14)23-24-25(18-13-19(29)20(28)21(30)22(18)33-23)37(35-34-24)16-8-11-36(15(12-16)7-9-31)26(38)39-27(2,3)4/h5-6,10,13,15-16H,7-8,11-12H2,1-4H3/t15-,16+/m1/s1
InChIKeyBOPKUQBXCOHFEY-CVEARBPZSA-N
XLogP6.76
TPSA109.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.91
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[7-bromo-8-chloro-6-fluoro-4-(2-methyl-3-pyridinyl)triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[7-bromo-8-chloro-6-fluoro-4-(2-methyl-3-pyridinyl)triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate (CID 157413860) is tert-butyl (2S,4S)-4-[7-bromo-8-chloro-6-fluoro-4-(2-methyl-3-pyridinyl)triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[7-bromo-8-chloro-6-fluoro-4-(2-methyl-3-pyridinyl)triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[7-bromo-8-chloro-6-fluoro-4-(2-methyl-3-pyridinyl)triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate is Cc1ncccc1-c1nc2c(F)c(Br)c(Cl)cc2c2c1nnn2[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C1.
What is the InChIKey of tert-butyl (2S,4S)-4-[7-bromo-8-chloro-6-fluoro-4-(2-methyl-3-pyridinyl)triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is BOPKUQBXCOHFEY-CVEARBPZSA-N. The full InChI is InChI=1S/C27H26BrClFN7O2/c1-14-17(6-5-10-32-14)23-24-25(18-13-19(29)20(28)21(30)22(18)33-23)37(35-34-24)16-8-11-36(15(12-16)7-9-31)26(38)39-27(2,3)4/h5-6,10,13,15-16H,7-8,11-12H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-4-[7-bromo-8-chloro-6-fluoro-4-(2-methyl-3-pyridinyl)triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl (2S,4S)-4-[7-bromo-8-chloro-6-fluoro-4-(2-methyl-3-pyridinyl)triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 614.91 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[7-bromo-8-chloro-6-fluoro-4-(2-methyl-3-pyridinyl)triazolo[4,5-c]quinolin-1-yl]-2-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 157413860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).