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)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide

C27H20FN7O — CID 46917973

IUPAC4-(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)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
SMILESCc1[nH]ncc1CNC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1
InChIInChI=1S/C27H20FN7O/c1-15-19(12-33-35-15)11-32-27(36)17-6-4-16(5-7-17)24-21(28)13-31-26-25(24)20-9-22(30-14-23(20)34-26)18-3-2-8-29-10-18/h2-10,12-14H,11H2,1H3,(H,31,34)(H,32,36)(H,33,35)
InChIKeyGXZJGLPDAPBMKP-UHFFFAOYSA-N
MW477.50 g/mol
LogP4.94
Rot. Bonds5

About 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)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide

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)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide (PubChem CID 46917973) has the molecular formula C27H20FN7O and a molecular weight of 477.50 g/mol. Its IUPAC name is 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)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-(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)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
PubChem CID46917973
Molecular FormulaC27H20FN7O
Molecular Weight477.50 g/mol
Exact Mass477.17
IUPAC Name4-(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)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
SMILESCc1[nH]ncc1CNC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1
InChIInChI=1S/C27H20FN7O/c1-15-19(12-33-35-15)11-32-27(36)17-6-4-16(5-7-17)24-21(28)13-31-26-25(24)20-9-22(30-14-23(20)34-26)18-3-2-8-29-10-18/h2-10,12-14H,11H2,1H3,(H,31,34)(H,32,36)(H,33,35)
InChIKeyGXZJGLPDAPBMKP-UHFFFAOYSA-N
XLogP4.94
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide?
The IUPAC name of 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)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide (CID 46917973) is 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)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 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)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 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)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide is Cc1[nH]ncc1CNC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1.
What is the InChIKey of 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)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide?
The InChIKey is GXZJGLPDAPBMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN7O/c1-15-19(12-33-35-15)11-32-27(36)17-6-4-16(5-7-17)24-21(28)13-31-26-25(24)20-9-22(30-14-23(20)34-26)18-3-2-8-29-10-18/h2-10,12-14H,11H2,1H3,(H,31,34)(H,32,36)(H,33,35).
What are the key properties of 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)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide?
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)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide has a molecular weight of 477.50 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 46917973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).