4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one

C27H21F4N5O — CID 147706001

IUPAC4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one
SMILESCC(N)(CCC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1)C(F)(F)F
InChIInChI=1S/C27H21F4N5O/c1-26(32,27(29,30)31)9-8-22(37)15-4-6-16(7-5-15)23-19(28)13-35-25-24(23)18-11-20(34-14-21(18)36-25)17-3-2-10-33-12-17/h2-7,10-14H,8-9,32H2,1H3,(H,35,36)
InChIKeyGTUFKENAHUOTOR-UHFFFAOYSA-N
MW507.49 g/mol
LogP6.22
Rot. Bonds6

About 4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one

4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one (PubChem CID 147706001) has the molecular formula C27H21F4N5O and a molecular weight of 507.49 g/mol. Its IUPAC name is 4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one.

Molecular Properties

Compound Name4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one
PubChem CID147706001
Molecular FormulaC27H21F4N5O
Molecular Weight507.49 g/mol
Exact Mass507.17
IUPAC Name4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one
SMILESCC(N)(CCC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1)C(F)(F)F
InChIInChI=1S/C27H21F4N5O/c1-26(32,27(29,30)31)9-8-22(37)15-4-6-16(7-5-15)23-19(28)13-35-25-24(23)18-11-20(34-14-21(18)36-25)17-3-2-10-33-12-17/h2-7,10-14H,8-9,32H2,1H3,(H,35,36)
InChIKeyGTUFKENAHUOTOR-UHFFFAOYSA-N
XLogP6.22
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.49
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one?
The IUPAC name of 4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one (CID 147706001) is 4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one.
What is the SMILES notation for 4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one?
The canonical SMILES for 4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one is CC(N)(CCC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1)C(F)(F)F.
What is the InChIKey of 4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one?
The InChIKey is GTUFKENAHUOTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O/c1-26(32,27(29,30)31)9-8-22(37)15-4-6-16(7-5-15)23-19(28)13-35-25-24(23)18-11-20(34-14-21(18)36-25)17-3-2-10-33-12-17/h2-7,10-14H,8-9,32H2,1H3,(H,35,36).
What are the key properties of 4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one?
4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one has a molecular weight of 507.49 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,5,5-trifluoro-1-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-4-methylpentan-1-one is sourced from PubChem (CID 147706001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).