3-[2-[1-[3-amino-6-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]ethenylamino]-3-pyridinyl]-N-(4,4-dimethylpent-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-amine

C36H46F3N9 — CID 139333366

IUPAC3-[2-[1-[3-amino-6-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]ethenylamino]-3-pyridinyl]-N-(4,4-dimethylpent-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-amine
SMILESC=C(CC(C)(C)C)NC1C2CCC1CN(c1cccnc1NC(=C)c1nc(-c3nc(N4CCCCC4)ccc3C(F)(F)F)cnc1N)C2
InChIInChI=1S/C36H46F3N9/c1-22(18-35(3,4)5)43-31-24-11-12-25(31)21-48(20-24)28-10-9-15-41-34(28)44-23(2)30-33(40)42-19-27(45-30)32-26(36(37,38)39)13-14-29(46-32)47-16-7-6-8-17-47/h9-10,13-15,19,24-25,31,43H,1-2,6-8,11-12,16-18,20-21H2,3-5H3,(H2,40,42)(H,41,44)
InChIKeyYQKJUUJYZUALDC-UHFFFAOYSA-N
MW661.82 g/mol
LogP7.36
Rot. Bonds9

About 3-[2-[1-[3-amino-6-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]ethenylamino]-3-pyridinyl]-N-(4,4-dimethylpent-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-amine

3-[2-[1-[3-amino-6-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]ethenylamino]-3-pyridinyl]-N-(4,4-dimethylpent-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-amine (PubChem CID 139333366) has the molecular formula C36H46F3N9 and a molecular weight of 661.82 g/mol. Its IUPAC name is 3-[2-[1-[3-amino-6-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]ethenylamino]-3-pyridinyl]-N-(4,4-dimethylpent-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-amine.

Molecular Properties

Compound Name3-[2-[1-[3-amino-6-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]ethenylamino]-3-pyridinyl]-N-(4,4-dimethylpent-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-amine
PubChem CID139333366
Molecular FormulaC36H46F3N9
Molecular Weight661.82 g/mol
Exact Mass661.38
IUPAC Name3-[2-[1-[3-amino-6-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]ethenylamino]-3-pyridinyl]-N-(4,4-dimethylpent-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-amine
SMILESC=C(CC(C)(C)C)NC1C2CCC1CN(c1cccnc1NC(=C)c1nc(-c3nc(N4CCCCC4)ccc3C(F)(F)F)cnc1N)C2
InChIInChI=1S/C36H46F3N9/c1-22(18-35(3,4)5)43-31-24-11-12-25(31)21-48(20-24)28-10-9-15-41-34(28)44-23(2)30-33(40)42-19-27(45-30)32-26(36(37,38)39)13-14-29(46-32)47-16-7-6-8-17-47/h9-10,13-15,19,24-25,31,43H,1-2,6-8,11-12,16-18,20-21H2,3-5H3,(H2,40,42)(H,41,44)
InChIKeyYQKJUUJYZUALDC-UHFFFAOYSA-N
XLogP7.36
TPSA108.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.82
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[2-[1-[3-amino-6-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]ethenylamino]-3-pyridinyl]-N-(4,4-dimethylpent-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[3-amino-6-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]ethenylamino]-3-pyridinyl]-N-(4,4-dimethylpent-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-amine?
The IUPAC name of 3-[2-[1-[3-amino-6-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]ethenylamino]-3-pyridinyl]-N-(4,4-dimethylpent-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-amine (CID 139333366) is 3-[2-[1-[3-amino-6-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]ethenylamino]-3-pyridinyl]-N-(4,4-dimethylpent-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-amine.
What is the SMILES notation for 3-[2-[1-[3-amino-6-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]ethenylamino]-3-pyridinyl]-N-(4,4-dimethylpent-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-amine?
The canonical SMILES for 3-[2-[1-[3-amino-6-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]ethenylamino]-3-pyridinyl]-N-(4,4-dimethylpent-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-amine is C=C(CC(C)(C)C)NC1C2CCC1CN(c1cccnc1NC(=C)c1nc(-c3nc(N4CCCCC4)ccc3C(F)(F)F)cnc1N)C2.
What is the InChIKey of 3-[2-[1-[3-amino-6-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]ethenylamino]-3-pyridinyl]-N-(4,4-dimethylpent-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-amine?
The InChIKey is YQKJUUJYZUALDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F3N9/c1-22(18-35(3,4)5)43-31-24-11-12-25(31)21-48(20-24)28-10-9-15-41-34(28)44-23(2)30-33(40)42-19-27(45-30)32-26(36(37,38)39)13-14-29(46-32)47-16-7-6-8-17-47/h9-10,13-15,19,24-25,31,43H,1-2,6-8,11-12,16-18,20-21H2,3-5H3,(H2,40,42)(H,41,44).
What are the key properties of 3-[2-[1-[3-amino-6-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]ethenylamino]-3-pyridinyl]-N-(4,4-dimethylpent-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-amine?
3-[2-[1-[3-amino-6-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]ethenylamino]-3-pyridinyl]-N-(4,4-dimethylpent-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 661.82 g/mol, XLogP of 7.36, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[3-amino-6-[6-piperidin-1-yl-3-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]ethenylamino]-3-pyridinyl]-N-(4,4-dimethylpent-1-en-2-yl)-3-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 139333366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).