4-[4-(5-chloro-1-methylpyrazol-4-yl)-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1-methylpiperidin-4-yl)benzamide

C27H25ClFN7O — CID 46918378

IUPAC4-[4-(5-chloro-1-methylpyrazol-4-yl)-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(-c3c(F)cnc4[nH]c5cnc(-c6cnn(C)c6Cl)cc5c34)cc2)CC1
InChIInChI=1S/C27H25ClFN7O/c1-35-9-7-17(8-10-35)33-27(37)16-5-3-15(4-6-16)23-20(29)13-31-26-24(23)18-11-21(30-14-22(18)34-26)19-12-32-36(2)25(19)28/h3-6,11-14,17H,7-10H2,1-2H3,(H,31,34)(H,33,37)
InChIKeyKJIOAXSQJOXIQX-UHFFFAOYSA-N
MW518.00 g/mol
LogP4.80
Rot. Bonds4

About 4-[4-(5-chloro-1-methylpyrazol-4-yl)-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1-methylpiperidin-4-yl)benzamide

4-[4-(5-chloro-1-methylpyrazol-4-yl)-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 46918378) has the molecular formula C27H25ClFN7O and a molecular weight of 518.00 g/mol. Its IUPAC name is 4-[4-(5-chloro-1-methylpyrazol-4-yl)-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[4-(5-chloro-1-methylpyrazol-4-yl)-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID46918378
Molecular FormulaC27H25ClFN7O
Molecular Weight518.00 g/mol
Exact Mass517.18
IUPAC Name4-[4-(5-chloro-1-methylpyrazol-4-yl)-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(-c3c(F)cnc4[nH]c5cnc(-c6cnn(C)c6Cl)cc5c34)cc2)CC1
InChIInChI=1S/C27H25ClFN7O/c1-35-9-7-17(8-10-35)33-27(37)16-5-3-15(4-6-16)23-20(29)13-31-26-24(23)18-11-21(30-14-22(18)34-26)19-12-32-36(2)25(19)28/h3-6,11-14,17H,7-10H2,1-2H3,(H,31,34)(H,33,37)
InChIKeyKJIOAXSQJOXIQX-UHFFFAOYSA-N
XLogP4.80
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.00
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-(5-chloro-1-methylpyrazol-4-yl)-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-1-methylpyrazol-4-yl)-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[4-(5-chloro-1-methylpyrazol-4-yl)-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1-methylpiperidin-4-yl)benzamide (CID 46918378) is 4-[4-(5-chloro-1-methylpyrazol-4-yl)-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[4-(5-chloro-1-methylpyrazol-4-yl)-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[4-(5-chloro-1-methylpyrazol-4-yl)-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2ccc(-c3c(F)cnc4[nH]c5cnc(-c6cnn(C)c6Cl)cc5c34)cc2)CC1.
What is the InChIKey of 4-[4-(5-chloro-1-methylpyrazol-4-yl)-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is KJIOAXSQJOXIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN7O/c1-35-9-7-17(8-10-35)33-27(37)16-5-3-15(4-6-16)23-20(29)13-31-26-24(23)18-11-21(30-14-22(18)34-26)19-12-32-36(2)25(19)28/h3-6,11-14,17H,7-10H2,1-2H3,(H,31,34)(H,33,37).
What are the key properties of 4-[4-(5-chloro-1-methylpyrazol-4-yl)-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1-methylpiperidin-4-yl)benzamide?
4-[4-(5-chloro-1-methylpyrazol-4-yl)-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 518.00 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-1-methylpyrazol-4-yl)-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46918378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).