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

C27H26F4N4O2 — CID 134458869

IUPAC9-[4-[4-(aminomethyl)-2,3-difluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
SMILESNCc1ccc(-c2ccc(C3(O)C4CNCC3CN(C(=O)Nc3cc(F)cc(F)c3)C4)cc2)c(F)c1F
InChIInChI=1S/C27H26F4N4O2/c28-20-7-21(29)9-22(8-20)34-26(36)35-13-18-11-33-12-19(14-35)27(18,37)17-4-1-15(2-5-17)23-6-3-16(10-32)24(30)25(23)31/h1-9,18-19,33,37H,10-14,32H2,(H,34,36)
InChIKeyBQXIBQYWALFAFM-UHFFFAOYSA-N
MW514.52 g/mol
LogP3.94
Rot. Bonds4

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

9-[4-[4-(aminomethyl)-2,3-difluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 134458869) has the molecular formula C27H26F4N4O2 and a molecular weight of 514.52 g/mol. Its IUPAC name is 9-[4-[4-(aminomethyl)-2,3-difluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-[4-[4-(aminomethyl)-2,3-difluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
PubChem CID134458869
Molecular FormulaC27H26F4N4O2
Molecular Weight514.52 g/mol
Exact Mass514.20
IUPAC Name9-[4-[4-(aminomethyl)-2,3-difluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
SMILESNCc1ccc(-c2ccc(C3(O)C4CNCC3CN(C(=O)Nc3cc(F)cc(F)c3)C4)cc2)c(F)c1F
InChIInChI=1S/C27H26F4N4O2/c28-20-7-21(29)9-22(8-20)34-26(36)35-13-18-11-33-12-19(14-35)27(18,37)17-4-1-15(2-5-17)23-6-3-16(10-32)24(30)25(23)31/h1-9,18-19,33,37H,10-14,32H2,(H,34,36)
InChIKeyBQXIBQYWALFAFM-UHFFFAOYSA-N
XLogP3.94
TPSA90.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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
(1S,5R)-9-[4-[4-(aminomethyl)-2-cyanophenyl]-3-fluorophenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 139367642
9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 134458739
(1S,5R)-N-(3,5-difluorophenyl)-9-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-2-pyridinyl]-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 139367645
CID 161197367
CID 161197367
3-(diethylamino)-N-(3,5-difluorophenyl)azetidine-1-carboxamide
CID 23140142
9-[4-[4-(aminomethyl)-2-cyanophenyl]phenyl]-N-(3-fluoro-5-methylphenyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 134459259
N-[4-(aminomethyl)phenyl]-3,4-dihydroxypyrrolidine-1-carboxamide
CID 106670528
3-amino-N-(3-fluorophenyl)azetidine-1-carboxamide;hydrochloride
CID 139034966
N-(3-chloro-5-fluorophenyl)-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide
CID 23072136
9-[5-[2-cyano-4-(methylaminomethyl)phenyl]-2-pyridinyl]-N-(3-fluoro-5-methylphenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 161387784
(3aS,6aR)-2-[(3,5-difluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075019

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(aminomethyl)-2,3-difluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-[4-[4-(aminomethyl)-2,3-difluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (CID 134458869) is 9-[4-[4-(aminomethyl)-2,3-difluorophenyl]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)-2,3-difluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-[4-[4-(aminomethyl)-2,3-difluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is NCc1ccc(-c2ccc(C3(O)C4CNCC3CN(C(=O)Nc3cc(F)cc(F)c3)C4)cc2)c(F)c1F.
What is the InChIKey of 9-[4-[4-(aminomethyl)-2,3-difluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is BQXIBQYWALFAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O2/c28-20-7-21(29)9-22(8-20)34-26(36)35-13-18-11-33-12-19(14-35)27(18,37)17-4-1-15(2-5-17)23-6-3-16(10-32)24(30)25(23)31/h1-9,18-19,33,37H,10-14,32H2,(H,34,36).
What are the key properties of 9-[4-[4-(aminomethyl)-2,3-difluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
9-[4-[4-(aminomethyl)-2,3-difluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 514.52 g/mol, XLogP of 3.94, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(aminomethyl)-2,3-difluorophenyl]phenyl]-N-(3,5-difluorophenyl)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 134458869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).