14-pyridin-4-yl-17-(trifluoromethyl)-9-azapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-8-one

C25H17F3N2O — CID 171919641

IUPAC14-pyridin-4-yl-17-(trifluoromethyl)-9-azapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-8-one
SMILESO=C1c2ccccc2C23C(=C(c4ccncc4)c4cc(C(F)(F)F)ccc42)CCCN13
InChIInChI=1S/C25H17F3N2O/c26-25(27,28)16-7-8-20-18(14-16)22(15-9-11-29-12-10-15)21-6-3-13-30-23(31)17-4-1-2-5-19(17)24(20,21)30/h1-2,4-5,7-12,14H,3,6,13H2
InChIKeyNWEJNNQTKLSXRI-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.41
Rot. Bonds1

About 14-pyridin-4-yl-17-(trifluoromethyl)-9-azapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-8-one

14-pyridin-4-yl-17-(trifluoromethyl)-9-azapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-8-one (PubChem CID 171919641) has the molecular formula C25H17F3N2O and a molecular weight of 418.42 g/mol. Its IUPAC name is 14-pyridin-4-yl-17-(trifluoromethyl)-9-azapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-8-one.

Molecular Properties

Compound Name14-pyridin-4-yl-17-(trifluoromethyl)-9-azapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-8-one
PubChem CID171919641
Molecular FormulaC25H17F3N2O
Molecular Weight418.42 g/mol
Exact Mass418.13
IUPAC Name14-pyridin-4-yl-17-(trifluoromethyl)-9-azapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-8-one
SMILESO=C1c2ccccc2C23C(=C(c4ccncc4)c4cc(C(F)(F)F)ccc42)CCCN13
InChIInChI=1S/C25H17F3N2O/c26-25(27,28)16-7-8-20-18(14-16)22(15-9-11-29-12-10-15)21-6-3-13-30-23(31)17-4-1-2-5-19(17)24(20,21)30/h1-2,4-5,7-12,14H,3,6,13H2
InChIKeyNWEJNNQTKLSXRI-UHFFFAOYSA-N
XLogP5.41
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-pyridin-4-yl-17-(trifluoromethyl)-9-azapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-pyridin-4-yl-17-(trifluoromethyl)-9-azapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-8-one?
The IUPAC name of 14-pyridin-4-yl-17-(trifluoromethyl)-9-azapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-8-one (CID 171919641) is 14-pyridin-4-yl-17-(trifluoromethyl)-9-azapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-8-one.
What is the SMILES notation for 14-pyridin-4-yl-17-(trifluoromethyl)-9-azapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-8-one?
The canonical SMILES for 14-pyridin-4-yl-17-(trifluoromethyl)-9-azapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-8-one is O=C1c2ccccc2C23C(=C(c4ccncc4)c4cc(C(F)(F)F)ccc42)CCCN13.
What is the InChIKey of 14-pyridin-4-yl-17-(trifluoromethyl)-9-azapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-8-one?
The InChIKey is NWEJNNQTKLSXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O/c26-25(27,28)16-7-8-20-18(14-16)22(15-9-11-29-12-10-15)21-6-3-13-30-23(31)17-4-1-2-5-19(17)24(20,21)30/h1-2,4-5,7-12,14H,3,6,13H2.
What are the key properties of 14-pyridin-4-yl-17-(trifluoromethyl)-9-azapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-8-one?
14-pyridin-4-yl-17-(trifluoromethyl)-9-azapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-8-one has a molecular weight of 418.42 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-pyridin-4-yl-17-(trifluoromethyl)-9-azapentacyclo[11.7.0.01,9.02,7.015,20]icosa-2,4,6,13,15(20),16,18-heptaen-8-one is sourced from PubChem (CID 171919641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).