(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

C28H26F3N5O2 — CID 139367642

IUPAC(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
SMILESN#Cc1cc(CN)ccc1-c1ccc(C2(O)[C@@H]3CNC[C@H]2CN(C(=O)Nc2cc(F)cc(F)c2)C3)cc1F
InChIInChI=1S/C28H26F3N5O2/c29-21-7-22(30)9-23(8-21)35-27(37)36-14-19-12-34-13-20(15-36)28(19,38)18-2-4-25(26(31)6-18)24-3-1-16(10-32)5-17(24)11-33/h1-9,19-20,34,38H,10,12-15,32H2,(H,35,37)/t19-,20+,28?
InChIKeyAAEGAWJNJSDJBL-GJOKYCCCSA-N
MW521.54 g/mol
LogP3.67
Rot. Bonds4

About (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

(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 (PubChem CID 139367642) has the molecular formula C28H26F3N5O2 and a molecular weight of 521.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139367642
Molecular FormulaC28H26F3N5O2
Molecular Weight521.54 g/mol
Exact Mass521.20
IUPAC Name(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
SMILESN#Cc1cc(CN)ccc1-c1ccc(C2(O)[C@@H]3CNC[C@H]2CN(C(=O)Nc2cc(F)cc(F)c2)C3)cc1F
InChIInChI=1S/C28H26F3N5O2/c29-21-7-22(30)9-23(8-21)35-27(37)36-14-19-12-34-13-20(15-36)28(19,38)18-2-4-25(26(31)6-18)24-3-1-16(10-32)5-17(24)11-33/h1-9,19-20,34,38H,10,12-15,32H2,(H,35,37)/t19-,20+,28?
InChIKeyAAEGAWJNJSDJBL-GJOKYCCCSA-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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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
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
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
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
9-(4-bromophenyl)-N-(3,5-difluorophenyl)-9-hydroxy-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 134458739
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CID 139367645
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#Cc1cc(CN)ccc1-c1ccc(C2(O)[C@@H]3CNC[C@H]2CN(C(=O)Nc2cc(F)cc(F)c2)C3)cc1F.
What is the InChIKey of (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?
The InChIKey is AAEGAWJNJSDJBL-GJOKYCCCSA-N. The full InChI is InChI=1S/C28H26F3N5O2/c29-21-7-22(30)9-23(8-21)35-27(37)36-14-19-12-34-13-20(15-36)28(19,38)18-2-4-25(26(31)6-18)24-3-1-16(10-32)5-17(24)11-33/h1-9,19-20,34,38H,10,12-15,32H2,(H,35,37)/t19-,20+,28?.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 139367642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).