N-(5-cyano-2-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide

C25H23FN4O2 — CID 146318531

IUPACN-(5-cyano-2-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide
SMILESCCC(C(=O)Nc1ccc(C#N)cn1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C25H23FN4O2/c1-2-17(25(31)30-23-6-3-14(12-27)13-29-23)24-18-10-16(11-19(18)24)32-22-7-8-28-21-5-4-15(26)9-20(21)22/h3-9,13,16-19,24H,2,10-11H2,1H3,(H,29,30,31)/t16?,17?,18-,19+,24?
InChIKeyPLKGLGKKKODBMC-QRLCNCQWSA-N
MW430.48 g/mol
LogP4.71
Rot. Bonds6

About N-(5-cyano-2-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide

N-(5-cyano-2-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide (PubChem CID 146318531) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is N-(5-cyano-2-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide.

Molecular Properties

Compound NameN-(5-cyano-2-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide
PubChem CID146318531
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC NameN-(5-cyano-2-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide
SMILESCCC(C(=O)Nc1ccc(C#N)cn1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C25H23FN4O2/c1-2-17(25(31)30-23-6-3-14(12-27)13-29-23)24-18-10-16(11-19(18)24)32-22-7-8-28-21-5-4-15(26)9-20(21)22/h3-9,13,16-19,24H,2,10-11H2,1H3,(H,29,30,31)/t16?,17?,18-,19+,24?
InChIKeyPLKGLGKKKODBMC-QRLCNCQWSA-N
XLogP4.71
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide?
The IUPAC name of N-(5-cyano-2-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide (CID 146318531) is N-(5-cyano-2-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide.
What is the SMILES notation for N-(5-cyano-2-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide?
The canonical SMILES for N-(5-cyano-2-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide is CCC(C(=O)Nc1ccc(C#N)cn1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12.
What is the InChIKey of N-(5-cyano-2-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide?
The InChIKey is PLKGLGKKKODBMC-QRLCNCQWSA-N. The full InChI is InChI=1S/C25H23FN4O2/c1-2-17(25(31)30-23-6-3-14(12-27)13-29-23)24-18-10-16(11-19(18)24)32-22-7-8-28-21-5-4-15(26)9-20(21)22/h3-9,13,16-19,24H,2,10-11H2,1H3,(H,29,30,31)/t16?,17?,18-,19+,24?.
What are the key properties of N-(5-cyano-2-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide?
N-(5-cyano-2-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide has a molecular weight of 430.48 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-2-pyridinyl)-2-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]butanamide is sourced from PubChem (CID 146318531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).