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

C30H33FN6O2 — CID 161387784

IUPAC9-[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
SMILESCNCc1ccc(-c2ccc(C3(O)C4CN(C)CC3CN(C(=O)Nc3cc(C)cc(F)c3)C4)nc2)c(C#N)c1
InChIInChI=1S/C30H33FN6O2/c1-19-8-25(31)11-26(9-19)35-29(38)37-17-23-15-36(3)16-24(18-37)30(23,39)28-7-5-21(14-34-28)27-6-4-20(13-33-2)10-22(27)12-32/h4-11,14,23-24,33,39H,13,15-18H2,1-3H3,(H,35,38)
InChIKeyRRNPYIXNUQVBCP-UHFFFAOYSA-N
MW528.63 g/mol
LogP3.70
Rot. Bonds5

About 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

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 (PubChem CID 161387784) has the molecular formula C30H33FN6O2 and a molecular weight of 528.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID161387784
Molecular FormulaC30H33FN6O2
Molecular Weight528.63 g/mol
Exact Mass528.26
IUPAC Name9-[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
SMILESCNCc1ccc(-c2ccc(C3(O)C4CN(C)CC3CN(C(=O)Nc3cc(C)cc(F)c3)C4)nc2)c(C#N)c1
InChIInChI=1S/C30H33FN6O2/c1-19-8-25(31)11-26(9-19)35-29(38)37-17-23-15-36(3)16-24(18-37)30(23,39)28-7-5-21(14-34-28)27-6-4-20(13-33-2)10-22(27)12-32/h4-11,14,23-24,33,39H,13,15-18H2,1-3H3,(H,35,38)
InChIKeyRRNPYIXNUQVBCP-UHFFFAOYSA-N
XLogP3.70
TPSA104.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCc1ccc(-c2ccc(C3(O)C4CN(C)CC3CN(C(=O)Nc3cc(C)cc(F)c3)C4)nc2)c(C#N)c1.
What is the InChIKey of 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?
The InChIKey is RRNPYIXNUQVBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O2/c1-19-8-25(31)11-26(9-19)35-29(38)37-17-23-15-36(3)16-24(18-37)30(23,39)28-7-5-21(14-34-28)27-6-4-20(13-33-2)10-22(27)12-32/h4-11,14,23-24,33,39H,13,15-18H2,1-3H3,(H,35,38).
What are the key properties of 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?
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 has a molecular weight of 528.63 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161387784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).