5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]thieno[3,2-b]pyridine-5,7-diamine

C28H32F3N5OS — CID 162784974

IUPAC5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]thieno[3,2-b]pyridine-5,7-diamine
SMILESC[C@H](Nc1cc(NC(C)(C)C)nc2cc(-c3ccnn3C3CCCCO3)sc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H32F3N5OS/c1-17(18-8-7-9-19(14-18)28(29,30)31)33-21-16-24(35-27(2,3)4)34-20-15-23(38-26(20)21)22-11-12-32-36(22)25-10-5-6-13-37-25/h7-9,11-12,14-17,25H,5-6,10,13H2,1-4H3,(H2,33,34,35)/t17-,25?/m0/s1
InChIKeyIRGNWBNOQUNGEV-LFUZPPSTSA-N
MW543.66 g/mol
LogP8.26
Rot. Bonds6

About 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]thieno[3,2-b]pyridine-5,7-diamine

5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]thieno[3,2-b]pyridine-5,7-diamine (PubChem CID 162784974) has the molecular formula C28H32F3N5OS and a molecular weight of 543.66 g/mol. Its IUPAC name is 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]thieno[3,2-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]thieno[3,2-b]pyridine-5,7-diamine
PubChem CID162784974
Molecular FormulaC28H32F3N5OS
Molecular Weight543.66 g/mol
Exact Mass543.23
IUPAC Name5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]thieno[3,2-b]pyridine-5,7-diamine
SMILESC[C@H](Nc1cc(NC(C)(C)C)nc2cc(-c3ccnn3C3CCCCO3)sc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H32F3N5OS/c1-17(18-8-7-9-19(14-18)28(29,30)31)33-21-16-24(35-27(2,3)4)34-20-15-23(38-26(20)21)22-11-12-32-36(22)25-10-5-6-13-37-25/h7-9,11-12,14-17,25H,5-6,10,13H2,1-4H3,(H2,33,34,35)/t17-,25?/m0/s1
InChIKeyIRGNWBNOQUNGEV-LFUZPPSTSA-N
XLogP8.26
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]thieno[3,2-b]pyridine-5,7-diamine?
The IUPAC name of 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]thieno[3,2-b]pyridine-5,7-diamine (CID 162784974) is 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]thieno[3,2-b]pyridine-5,7-diamine.
What is the SMILES notation for 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]thieno[3,2-b]pyridine-5,7-diamine?
The canonical SMILES for 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]thieno[3,2-b]pyridine-5,7-diamine is C[C@H](Nc1cc(NC(C)(C)C)nc2cc(-c3ccnn3C3CCCCO3)sc12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]thieno[3,2-b]pyridine-5,7-diamine?
The InChIKey is IRGNWBNOQUNGEV-LFUZPPSTSA-N. The full InChI is InChI=1S/C28H32F3N5OS/c1-17(18-8-7-9-19(14-18)28(29,30)31)33-21-16-24(35-27(2,3)4)34-20-15-23(38-26(20)21)22-11-12-32-36(22)25-10-5-6-13-37-25/h7-9,11-12,14-17,25H,5-6,10,13H2,1-4H3,(H2,33,34,35)/t17-,25?/m0/s1.
What are the key properties of 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]thieno[3,2-b]pyridine-5,7-diamine?
5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]thieno[3,2-b]pyridine-5,7-diamine has a molecular weight of 543.66 g/mol, XLogP of 8.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]thieno[3,2-b]pyridine-5,7-diamine is sourced from PubChem (CID 162784974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).