6-[4-(cyanomethoxy)anilino]-4-[[(1R)-1-[(1R,3S)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]amino]pyridine-3-carboxamide

C25H31N5O3 — CID 88904027

IUPAC6-[4-(cyanomethoxy)anilino]-4-[[(1R)-1-[(1R,3S)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]amino]pyridine-3-carboxamide
SMILESC[C@@H](Nc1cc(Nc2ccc(OCC#N)cc2)ncc1C(N)=O)[C@H]1CC2CCC[C@@](O)(C2)C1
InChIInChI=1S/C25H31N5O3/c1-16(18-11-17-3-2-8-25(32,13-17)14-18)29-22-12-23(28-15-21(22)24(27)31)30-19-4-6-20(7-5-19)33-10-9-26/h4-7,12,15-18,32H,2-3,8,10-11,13-14H2,1H3,(H2,27,31)(H2,28,29,30)/t16-,17?,18+,25-/m1/s1
InChIKeyONAPKDBRQITDDW-ZKCKRPFPSA-N
MW449.56 g/mol
LogP3.96
Rot. Bonds8

About 6-[4-(cyanomethoxy)anilino]-4-[[(1R)-1-[(1R,3S)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]amino]pyridine-3-carboxamide

6-[4-(cyanomethoxy)anilino]-4-[[(1R)-1-[(1R,3S)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]amino]pyridine-3-carboxamide (PubChem CID 88904027) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 6-[4-(cyanomethoxy)anilino]-4-[[(1R)-1-[(1R,3S)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(cyanomethoxy)anilino]-4-[[(1R)-1-[(1R,3S)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]amino]pyridine-3-carboxamide
PubChem CID88904027
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name6-[4-(cyanomethoxy)anilino]-4-[[(1R)-1-[(1R,3S)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]amino]pyridine-3-carboxamide
SMILESC[C@@H](Nc1cc(Nc2ccc(OCC#N)cc2)ncc1C(N)=O)[C@H]1CC2CCC[C@@](O)(C2)C1
InChIInChI=1S/C25H31N5O3/c1-16(18-11-17-3-2-8-25(32,13-17)14-18)29-22-12-23(28-15-21(22)24(27)31)30-19-4-6-20(7-5-19)33-10-9-26/h4-7,12,15-18,32H,2-3,8,10-11,13-14H2,1H3,(H2,27,31)(H2,28,29,30)/t16-,17?,18+,25-/m1/s1
InChIKeyONAPKDBRQITDDW-ZKCKRPFPSA-N
XLogP3.96
TPSA133.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(cyanomethoxy)anilino]-4-[[(1R)-1-[(1R,3S)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]amino]pyridine-3-carboxamide?
The IUPAC name of 6-[4-(cyanomethoxy)anilino]-4-[[(1R)-1-[(1R,3S)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]amino]pyridine-3-carboxamide (CID 88904027) is 6-[4-(cyanomethoxy)anilino]-4-[[(1R)-1-[(1R,3S)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(cyanomethoxy)anilino]-4-[[(1R)-1-[(1R,3S)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(cyanomethoxy)anilino]-4-[[(1R)-1-[(1R,3S)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]amino]pyridine-3-carboxamide is C[C@@H](Nc1cc(Nc2ccc(OCC#N)cc2)ncc1C(N)=O)[C@H]1CC2CCC[C@@](O)(C2)C1.
What is the InChIKey of 6-[4-(cyanomethoxy)anilino]-4-[[(1R)-1-[(1R,3S)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]amino]pyridine-3-carboxamide?
The InChIKey is ONAPKDBRQITDDW-ZKCKRPFPSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-16(18-11-17-3-2-8-25(32,13-17)14-18)29-22-12-23(28-15-21(22)24(27)31)30-19-4-6-20(7-5-19)33-10-9-26/h4-7,12,15-18,32H,2-3,8,10-11,13-14H2,1H3,(H2,27,31)(H2,28,29,30)/t16-,17?,18+,25-/m1/s1.
What are the key properties of 6-[4-(cyanomethoxy)anilino]-4-[[(1R)-1-[(1R,3S)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]amino]pyridine-3-carboxamide?
6-[4-(cyanomethoxy)anilino]-4-[[(1R)-1-[(1R,3S)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]amino]pyridine-3-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 3.96, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(cyanomethoxy)anilino]-4-[[(1R)-1-[(1R,3S)-1-hydroxy-3-bicyclo[3.3.1]nonanyl]ethyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 88904027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).