tert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C26H28F3N7O2 — CID 67128020

IUPACtert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cc(N)cc(Nc3cc(C(F)(F)F)ccn3)n2)ccn1
InChIInChI=1S/C26H28F3N7O2/c1-25(2,3)38-24(37)36-14-18-12-19(36)13-35(18)23-8-15(4-6-32-23)20-10-17(30)11-22(33-20)34-21-9-16(5-7-31-21)26(27,28)29/h4-11,18-19H,12-14H2,1-3H3,(H3,30,31,33,34)/t18-,19-/m0/s1
InChIKeyCZJJPEWVXZSPKG-OALUTQOASA-N
MW527.55 g/mol
LogP5.08
Rot. Bonds4

About tert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 67128020) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID67128020
Molecular FormulaC26H28F3N7O2
Molecular Weight527.55 g/mol
Exact Mass527.23
IUPAC Nametert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cc(N)cc(Nc3cc(C(F)(F)F)ccn3)n2)ccn1
InChIInChI=1S/C26H28F3N7O2/c1-25(2,3)38-24(37)36-14-18-12-19(36)13-35(18)23-8-15(4-6-32-23)20-10-17(30)11-22(33-20)34-21-9-16(5-7-31-21)26(27,28)29/h4-11,18-19H,12-14H2,1-3H3,(H3,30,31,33,34)/t18-,19-/m0/s1
InChIKeyCZJJPEWVXZSPKG-OALUTQOASA-N
XLogP5.08
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 67128020) is tert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cc(N)cc(Nc3cc(C(F)(F)F)ccn3)n2)ccn1.
What is the InChIKey of tert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CZJJPEWVXZSPKG-OALUTQOASA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-25(2,3)38-24(37)36-14-18-12-19(36)13-35(18)23-8-15(4-6-32-23)20-10-17(30)11-22(33-20)34-21-9-16(5-7-31-21)26(27,28)29/h4-11,18-19H,12-14H2,1-3H3,(H3,30,31,33,34)/t18-,19-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 527.55 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[4-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 67128020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).