4-amino-5-[4-(8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide

C27H28FN5O — CID 134567214

IUPAC4-amino-5-[4-(8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide
SMILES[H]/N=C(\c1ccc(N2C3CCCC2CC3)cc1)c1cc(C(=O)NCc2ccccn2)c(F)cc1N
InChIInChI=1S/C27H28FN5O/c28-24-15-25(29)23(14-22(24)27(34)32-16-18-4-1-2-13-31-18)26(30)17-7-9-21(10-8-17)33-19-5-3-6-20(33)12-11-19/h1-2,4,7-10,13-15,19-20,30H,3,5-6,11-12,16,29H2,(H,32,34)/b30-26+
InChIKeyKGMGKGGTIVMEAY-URGPHPNLSA-N
MW457.55 g/mol
LogP4.67
Rot. Bonds6

About 4-amino-5-[4-(8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide

4-amino-5-[4-(8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 134567214) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-amino-5-[4-(8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-amino-5-[4-(8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide
PubChem CID134567214
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name4-amino-5-[4-(8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide
SMILES[H]/N=C(\c1ccc(N2C3CCCC2CC3)cc1)c1cc(C(=O)NCc2ccccn2)c(F)cc1N
InChIInChI=1S/C27H28FN5O/c28-24-15-25(29)23(14-22(24)27(34)32-16-18-4-1-2-13-31-18)26(30)17-7-9-21(10-8-17)33-19-5-3-6-20(33)12-11-19/h1-2,4,7-10,13-15,19-20,30H,3,5-6,11-12,16,29H2,(H,32,34)/b30-26+
InChIKeyKGMGKGGTIVMEAY-URGPHPNLSA-N
XLogP4.67
TPSA95.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 144602636
4-amino-3-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 62678700
2-amino-5-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 43132619
2,4-difluoro-N-(pyridin-2-ylmethyl)benzamide
CID 9414595
6-amino-N-(pyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103542782
4-(1-cyclobutylpiperidin-4-yl)oxy-N-(pyridin-2-ylmethyl)benzamide
CID 42395577
5-[4-(2-fluorophenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109234938
4-acetamido-3-amino-N-(pyridin-2-ylmethyl)benzamide
CID 18315403
1-cyclopentyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
CID 35762704
2-fluoro-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 22467360
2-fluoro-5-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 5143733
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide
CID 109171642

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-(8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-amino-5-[4-(8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide (CID 134567214) is 4-amino-5-[4-(8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-amino-5-[4-(8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-amino-5-[4-(8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide is [H]/N=C(\c1ccc(N2C3CCCC2CC3)cc1)c1cc(C(=O)NCc2ccccn2)c(F)cc1N.
What is the InChIKey of 4-amino-5-[4-(8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is KGMGKGGTIVMEAY-URGPHPNLSA-N. The full InChI is InChI=1S/C27H28FN5O/c28-24-15-25(29)23(14-22(24)27(34)32-16-18-4-1-2-13-31-18)26(30)17-7-9-21(10-8-17)33-19-5-3-6-20(33)12-11-19/h1-2,4,7-10,13-15,19-20,30H,3,5-6,11-12,16,29H2,(H,32,34)/b30-26+.
What are the key properties of 4-amino-5-[4-(8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide?
4-amino-5-[4-(8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 457.55 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-(8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 134567214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).