2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide

C28H25F4N7O2 — CID 176531146

IUPAC2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(C)(N)COc1nc(-c2ccc(CNc3ncc(C(F)(F)F)cc3C(=O)NC3=C=C=C(F)C=C3)cc2)cnc1N
InChIInChI=1S/C28H25F4N7O2/c1-27(2,34)15-41-26-23(33)35-14-22(39-26)17-5-3-16(4-6-17)12-36-24-21(11-18(13-37-24)28(30,31)32)25(40)38-20-9-7-19(29)8-10-20/h3-7,9,11,13-14H,12,15,34H2,1-2H3,(H2,33,35)(H,36,37)(H,38,40)
InChIKeyAOIXKDYSDOAIPZ-UHFFFAOYSA-N
MW567.55 g/mol
LogP4.66
Rot. Bonds9

About 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 176531146) has the molecular formula C28H25F4N7O2 and a molecular weight of 567.55 g/mol. Its IUPAC name is 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID176531146
Molecular FormulaC28H25F4N7O2
Molecular Weight567.55 g/mol
Exact Mass567.20
IUPAC Name2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(C)(N)COc1nc(-c2ccc(CNc3ncc(C(F)(F)F)cc3C(=O)NC3=C=C=C(F)C=C3)cc2)cnc1N
InChIInChI=1S/C28H25F4N7O2/c1-27(2,34)15-41-26-23(33)35-14-22(39-26)17-5-3-16(4-6-17)12-36-24-21(11-18(13-37-24)28(30,31)32)25(40)38-20-9-7-19(29)8-10-20/h3-7,9,11,13-14H,12,15,34H2,1-2H3,(H2,33,35)(H,36,37)(H,38,40)
InChIKeyAOIXKDYSDOAIPZ-UHFFFAOYSA-N
XLogP4.66
TPSA141.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 176531146) is 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide is CC(C)(N)COc1nc(-c2ccc(CNc3ncc(C(F)(F)F)cc3C(=O)NC3=C=C=C(F)C=C3)cc2)cnc1N.
What is the InChIKey of 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is AOIXKDYSDOAIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N7O2/c1-27(2,34)15-41-26-23(33)35-14-22(39-26)17-5-3-16(4-6-17)12-36-24-21(11-18(13-37-24)28(30,31)32)25(40)38-20-9-7-19(29)8-10-20/h3-7,9,11,13-14H,12,15,34H2,1-2H3,(H2,33,35)(H,36,37)(H,38,40).
What are the key properties of 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 567.55 g/mol, XLogP of 4.66, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-amino-6-(2-amino-2-methylpropoxy)pyrazin-2-yl]phenyl]methylamino]-N-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 176531146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).