4-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine

C30H27F3N8 — CID 59106043

IUPAC4-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESC[C@H](Nc1cc(-c2nc(N3C[C@@H]4CC3CN4)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1
InChIInChI=1S/C30H27F3N8/c1-18(19-6-3-2-4-7-19)37-25-13-21(10-11-34-25)27-26(20-8-5-9-22(12-20)30(31,32)33)28-39-36-17-41(28)29(38-27)40-16-23-14-24(40)15-35-23/h2-13,17-18,23-24,35H,14-16H2,1H3,(H,34,37)/t18-,23-,24?/m0/s1
InChIKeyQFBRWAGRDBOPKJ-VHXBAKGZSA-N
MW556.60 g/mol
LogP5.60
Rot. Bonds6

About 4-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine

4-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine (PubChem CID 59106043) has the molecular formula C30H27F3N8 and a molecular weight of 556.60 g/mol. Its IUPAC name is 4-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
PubChem CID59106043
Molecular FormulaC30H27F3N8
Molecular Weight556.60 g/mol
Exact Mass556.23
IUPAC Name4-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESC[C@H](Nc1cc(-c2nc(N3C[C@@H]4CC3CN4)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1
InChIInChI=1S/C30H27F3N8/c1-18(19-6-3-2-4-7-19)37-25-13-21(10-11-34-25)27-26(20-8-5-9-22(12-20)30(31,32)33)28-39-36-17-41(28)29(38-27)40-16-23-14-24(40)15-35-23/h2-13,17-18,23-24,35H,14-16H2,1H3,(H,34,37)/t18-,23-,24?/m0/s1
InChIKeyQFBRWAGRDBOPKJ-VHXBAKGZSA-N
XLogP5.60
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The IUPAC name of 4-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine (CID 59106043) is 4-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine.
What is the SMILES notation for 4-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The canonical SMILES for 4-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine is C[C@H](Nc1cc(-c2nc(N3C[C@@H]4CC3CN4)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1.
What is the InChIKey of 4-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The InChIKey is QFBRWAGRDBOPKJ-VHXBAKGZSA-N. The full InChI is InChI=1S/C30H27F3N8/c1-18(19-6-3-2-4-7-19)37-25-13-21(10-11-34-25)27-26(20-8-5-9-22(12-20)30(31,32)33)28-39-36-17-41(28)29(38-27)40-16-23-14-24(40)15-35-23/h2-13,17-18,23-24,35H,14-16H2,1H3,(H,34,37)/t18-,23-,24?/m0/s1.
What are the key properties of 4-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
4-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine has a molecular weight of 556.60 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine is sourced from PubChem (CID 59106043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).