9-[4-[4-(aminomethyl)-2-cyano-6-fluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide

C28H26F3N5O2 — CID 134459264

IUPAC9-[4-[4-(aminomethyl)-2-cyano-6-fluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
SMILESN#Cc1cc(CN)cc(F)c1-c1ccc(C2(O)C3CNCC2CN(C(=O)Nc2cc(F)cc(F)c2)C3)cc1
InChIInChI=1S/C28H26F3N5O2/c29-22-7-23(30)9-24(8-22)35-27(37)36-14-20-12-34-13-21(15-36)28(20,38)19-3-1-17(2-4-19)26-18(11-33)5-16(10-32)6-25(26)31/h1-9,20-21,34,38H,10,12-15,32H2,(H,35,37)
InChIKeyFERYWOGLDBBOOL-UHFFFAOYSA-N
MW521.54 g/mol
LogP3.67
Rot. Bonds4

About 9-[4-[4-(aminomethyl)-2-cyano-6-fluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide

9-[4-[4-(aminomethyl)-2-cyano-6-fluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 134459264) has the molecular formula C28H26F3N5O2 and a molecular weight of 521.54 g/mol. Its IUPAC name is 9-[4-[4-(aminomethyl)-2-cyano-6-fluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-[4-[4-(aminomethyl)-2-cyano-6-fluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
PubChem CID134459264
Molecular FormulaC28H26F3N5O2
Molecular Weight521.54 g/mol
Exact Mass521.20
IUPAC Name9-[4-[4-(aminomethyl)-2-cyano-6-fluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
SMILESN#Cc1cc(CN)cc(F)c1-c1ccc(C2(O)C3CNCC2CN(C(=O)Nc2cc(F)cc(F)c2)C3)cc1
InChIInChI=1S/C28H26F3N5O2/c29-22-7-23(30)9-24(8-22)35-27(37)36-14-20-12-34-13-21(15-36)28(20,38)19-3-1-17(2-4-19)26-18(11-33)5-16(10-32)6-25(26)31/h1-9,20-21,34,38H,10,12-15,32H2,(H,35,37)
InChIKeyFERYWOGLDBBOOL-UHFFFAOYSA-N
XLogP3.67
TPSA114.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(aminomethyl)-2-cyano-6-fluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-[4-[4-(aminomethyl)-2-cyano-6-fluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (CID 134459264) is 9-[4-[4-(aminomethyl)-2-cyano-6-fluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-[4-[4-(aminomethyl)-2-cyano-6-fluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-[4-[4-(aminomethyl)-2-cyano-6-fluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is N#Cc1cc(CN)cc(F)c1-c1ccc(C2(O)C3CNCC2CN(C(=O)Nc2cc(F)cc(F)c2)C3)cc1.
What is the InChIKey of 9-[4-[4-(aminomethyl)-2-cyano-6-fluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is FERYWOGLDBBOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O2/c29-22-7-23(30)9-24(8-22)35-27(37)36-14-20-12-34-13-21(15-36)28(20,38)19-3-1-17(2-4-19)26-18(11-33)5-16(10-32)6-25(26)31/h1-9,20-21,34,38H,10,12-15,32H2,(H,35,37).
What are the key properties of 9-[4-[4-(aminomethyl)-2-cyano-6-fluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
9-[4-[4-(aminomethyl)-2-cyano-6-fluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 521.54 g/mol, XLogP of 3.67, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(aminomethyl)-2-cyano-6-fluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 134459264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).