N-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide

C27H20F3N5O — CID 121277778

IUPACN-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide
SMILESO=C(Cn1c2c(c3cc(F)ccc31)CCn1nccc1-2)NCc1ccc(-c2c(F)cccc2F)cn1
InChIInChI=1S/C27H20F3N5O/c28-17-5-7-23-20(12-17)19-9-11-35-24(8-10-33-35)27(19)34(23)15-25(36)32-14-18-6-4-16(13-31-18)26-21(29)2-1-3-22(26)30/h1-8,10,12-13H,9,11,14-15H2,(H,32,36)
InChIKeyCFUNSXZSXDNVHZ-UHFFFAOYSA-N
MW487.49 g/mol
LogP4.86
Rot. Bonds5

About N-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide

N-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide (PubChem CID 121277778) has the molecular formula C27H20F3N5O and a molecular weight of 487.49 g/mol. Its IUPAC name is N-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide.

Molecular Properties

Compound NameN-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide
PubChem CID121277778
Molecular FormulaC27H20F3N5O
Molecular Weight487.49 g/mol
Exact Mass487.16
IUPAC NameN-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide
SMILESO=C(Cn1c2c(c3cc(F)ccc31)CCn1nccc1-2)NCc1ccc(-c2c(F)cccc2F)cn1
InChIInChI=1S/C27H20F3N5O/c28-17-5-7-23-20(12-17)19-9-11-35-24(8-10-33-35)27(19)34(23)15-25(36)32-14-18-6-4-16(13-31-18)26-21(29)2-1-3-22(26)30/h1-8,10,12-13H,9,11,14-15H2,(H,32,36)
InChIKeyCFUNSXZSXDNVHZ-UHFFFAOYSA-N
XLogP4.86
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide?
The IUPAC name of N-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide (CID 121277778) is N-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide.
What is the SMILES notation for N-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide?
The canonical SMILES for N-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide is O=C(Cn1c2c(c3cc(F)ccc31)CCn1nccc1-2)NCc1ccc(-c2c(F)cccc2F)cn1.
What is the InChIKey of N-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide?
The InChIKey is CFUNSXZSXDNVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O/c28-17-5-7-23-20(12-17)19-9-11-35-24(8-10-33-35)27(19)34(23)15-25(36)32-14-18-6-4-16(13-31-18)26-21(29)2-1-3-22(26)30/h1-8,10,12-13H,9,11,14-15H2,(H,32,36).
What are the key properties of N-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide?
N-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide has a molecular weight of 487.49 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,6-difluorophenyl)-2-pyridinyl]methyl]-2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)acetamide is sourced from PubChem (CID 121277778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).