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

C27H27ClF3N7O2 — CID 20816906

IUPACtert-butyl (2S)-2-[[[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNc1nc(-c2ccnc(Cl)c2)c(-c2cccc(C(F)(F)F)c2)c2nncn12
InChIInChI=1S/C27H27ClF3N7O2/c1-26(2,3)40-25(39)37-11-5-8-19(37)14-33-24-35-22(17-9-10-32-20(28)13-17)21(23-36-34-15-38(23)24)16-6-4-7-18(12-16)27(29,30)31/h4,6-7,9-10,12-13,15,19H,5,8,11,14H2,1-3H3,(H,33,35)/t19-/m0/s1
InChIKeyIEFGMEWLRQJFEX-IBGZPJMESA-N
MW574.01 g/mol
LogP6.34
Rot. Bonds5

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

tert-butyl (2S)-2-[[[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 20816906) has the molecular formula C27H27ClF3N7O2 and a molecular weight of 574.01 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID20816906
Molecular FormulaC27H27ClF3N7O2
Molecular Weight574.01 g/mol
Exact Mass573.19
IUPAC Nametert-butyl (2S)-2-[[[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNc1nc(-c2ccnc(Cl)c2)c(-c2cccc(C(F)(F)F)c2)c2nncn12
InChIInChI=1S/C27H27ClF3N7O2/c1-26(2,3)40-25(39)37-11-5-8-19(37)14-33-24-35-22(17-9-10-32-20(28)13-17)21(23-36-34-15-38(23)24)16-6-4-7-18(12-16)27(29,30)31/h4,6-7,9-10,12-13,15,19H,5,8,11,14H2,1-3H3,(H,33,35)/t19-/m0/s1
InChIKeyIEFGMEWLRQJFEX-IBGZPJMESA-N
XLogP6.34
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.01
LogP ≤ 56.34
H-Bond Donors ≤ 51
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 tert-butyl (2S)-2-[[[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 20816906) is tert-butyl (2S)-2-[[[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CNc1nc(-c2ccnc(Cl)c2)c(-c2cccc(C(F)(F)F)c2)c2nncn12.
What is the InChIKey of tert-butyl (2S)-2-[[[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is IEFGMEWLRQJFEX-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27ClF3N7O2/c1-26(2,3)40-25(39)37-11-5-8-19(37)14-33-24-35-22(17-9-10-32-20(28)13-17)21(23-36-34-15-38(23)24)16-6-4-7-18(12-16)27(29,30)31/h4,6-7,9-10,12-13,15,19H,5,8,11,14H2,1-3H3,(H,33,35)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 574.01 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[7-(2-chloro-4-pyridinyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 20816906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).