tert-butyl (1S)-5-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C27H25ClF3N7O2 — CID 59106046

IUPACtert-butyl (1S)-5-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C[C@H]1CN2c1nc(-c2ccnc(Cl)c2)c(-c2cccc(C(F)(F)F)c2)c2nncn12
InChIInChI=1S/C27H25ClF3N7O2/c1-26(2,3)40-25(39)37-13-18-11-19(37)12-36(18)24-34-22(16-7-8-32-20(28)10-16)21(23-35-33-14-38(23)24)15-5-4-6-17(9-15)27(29,30)31/h4-10,14,18-19H,11-13H2,1-3H3/t18?,19-/m0/s1
InChIKeyQOFOMHGJNXXDQW-GGYWPGCISA-N
MW571.99 g/mol
LogP5.72
Rot. Bonds3

About tert-butyl (1S)-5-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S)-5-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59106046) has the molecular formula C27H25ClF3N7O2 and a molecular weight of 571.99 g/mol. Its IUPAC name is tert-butyl (1S)-5-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-5-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59106046
Molecular FormulaC27H25ClF3N7O2
Molecular Weight571.99 g/mol
Exact Mass571.17
IUPAC Nametert-butyl (1S)-5-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C[C@H]1CN2c1nc(-c2ccnc(Cl)c2)c(-c2cccc(C(F)(F)F)c2)c2nncn12
InChIInChI=1S/C27H25ClF3N7O2/c1-26(2,3)40-25(39)37-13-18-11-19(37)12-36(18)24-34-22(16-7-8-32-20(28)10-16)21(23-35-33-14-38(23)24)15-5-4-6-17(9-15)27(29,30)31/h4-10,14,18-19H,11-13H2,1-3H3/t18?,19-/m0/s1
InChIKeyQOFOMHGJNXXDQW-GGYWPGCISA-N
XLogP5.72
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.99
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (1S)-5-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

Ethyl 3-(3-(3,4-difluorophenyl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45486203
(S)-tert-butyl 4-(5-((R)-2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-ylcarbamoyl)-2-methylpiperazine-1-carboxylate
CID 46188930
Tert-butyl 3-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 68162767
US11247989, Example 149
CID 132187034
US9777003, Example 167
CID 118159495
US9777003, Example 105
CID 118159740
US10023570, Example 337
CID 124200065
US10023570, Example 334
CID 124200080
US10023570, Example 325
CID 124200115
US10844067, Example 29
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US11597728, Example 54
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Tert-butyl 2-methyl-4-[6-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 176216147

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-5-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S)-5-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 59106046) is tert-butyl (1S)-5-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-5-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-5-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2C[C@H]1CN2c1nc(-c2ccnc(Cl)c2)c(-c2cccc(C(F)(F)F)c2)c2nncn12.
What is the InChIKey of tert-butyl (1S)-5-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QOFOMHGJNXXDQW-GGYWPGCISA-N. The full InChI is InChI=1S/C27H25ClF3N7O2/c1-26(2,3)40-25(39)37-13-18-11-19(37)12-36(18)24-34-22(16-7-8-32-20(28)10-16)21(23-35-33-14-38(23)24)15-5-4-6-17(9-15)27(29,30)31/h4-10,14,18-19H,11-13H2,1-3H3/t18?,19-/m0/s1.
What are the key properties of tert-butyl (1S)-5-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S)-5-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 571.99 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-5-[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59106046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).