6-[(1R)-5-[(3Z)-3-cyano-4-cyclopropylbuta-1,3-dien-2-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-methylphenoxy)pyridine-3-carboxamide

C25H25N5O2 — CID 144835741

IUPAC6-[(1R)-5-[(3Z)-3-cyano-4-cyclopropylbuta-1,3-dien-2-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-methylphenoxy)pyridine-3-carboxamide
SMILESC=C(/C(C#N)=C/C1CC1)N1C[C@@H]2C1CN2c1ccc(C(N)=O)c(Oc2ccc(C)cc2)n1
InChIInChI=1S/C25H25N5O2/c1-15-3-7-19(8-4-15)32-25-20(24(27)31)9-10-23(28-25)30-14-21-22(30)13-29(21)16(2)18(12-26)11-17-5-6-17/h3-4,7-11,17,21-22H,2,5-6,13-14H2,1H3,(H2,27,31)/b18-11+/t21?,22-/m1/s1
InChIKeyZXNDMTYSLSARAE-HZUZCVDBSA-N
MW427.51 g/mol
LogP3.53
Rot. Bonds7

About 6-[(1R)-5-[(3Z)-3-cyano-4-cyclopropylbuta-1,3-dien-2-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-methylphenoxy)pyridine-3-carboxamide

6-[(1R)-5-[(3Z)-3-cyano-4-cyclopropylbuta-1,3-dien-2-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-methylphenoxy)pyridine-3-carboxamide (PubChem CID 144835741) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 6-[(1R)-5-[(3Z)-3-cyano-4-cyclopropylbuta-1,3-dien-2-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-methylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(1R)-5-[(3Z)-3-cyano-4-cyclopropylbuta-1,3-dien-2-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-methylphenoxy)pyridine-3-carboxamide
PubChem CID144835741
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name6-[(1R)-5-[(3Z)-3-cyano-4-cyclopropylbuta-1,3-dien-2-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-methylphenoxy)pyridine-3-carboxamide
SMILESC=C(/C(C#N)=C/C1CC1)N1C[C@@H]2C1CN2c1ccc(C(N)=O)c(Oc2ccc(C)cc2)n1
InChIInChI=1S/C25H25N5O2/c1-15-3-7-19(8-4-15)32-25-20(24(27)31)9-10-23(28-25)30-14-21-22(30)13-29(21)16(2)18(12-26)11-17-5-6-17/h3-4,7-11,17,21-22H,2,5-6,13-14H2,1H3,(H2,27,31)/b18-11+/t21?,22-/m1/s1
InChIKeyZXNDMTYSLSARAE-HZUZCVDBSA-N
XLogP3.53
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-5-[(3Z)-3-cyano-4-cyclopropylbuta-1,3-dien-2-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-methylphenoxy)pyridine-3-carboxamide?
The IUPAC name of 6-[(1R)-5-[(3Z)-3-cyano-4-cyclopropylbuta-1,3-dien-2-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-methylphenoxy)pyridine-3-carboxamide (CID 144835741) is 6-[(1R)-5-[(3Z)-3-cyano-4-cyclopropylbuta-1,3-dien-2-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-methylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(1R)-5-[(3Z)-3-cyano-4-cyclopropylbuta-1,3-dien-2-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-methylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 6-[(1R)-5-[(3Z)-3-cyano-4-cyclopropylbuta-1,3-dien-2-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-methylphenoxy)pyridine-3-carboxamide is C=C(/C(C#N)=C/C1CC1)N1C[C@@H]2C1CN2c1ccc(C(N)=O)c(Oc2ccc(C)cc2)n1.
What is the InChIKey of 6-[(1R)-5-[(3Z)-3-cyano-4-cyclopropylbuta-1,3-dien-2-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-methylphenoxy)pyridine-3-carboxamide?
The InChIKey is ZXNDMTYSLSARAE-HZUZCVDBSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-15-3-7-19(8-4-15)32-25-20(24(27)31)9-10-23(28-25)30-14-21-22(30)13-29(21)16(2)18(12-26)11-17-5-6-17/h3-4,7-11,17,21-22H,2,5-6,13-14H2,1H3,(H2,27,31)/b18-11+/t21?,22-/m1/s1.
What are the key properties of 6-[(1R)-5-[(3Z)-3-cyano-4-cyclopropylbuta-1,3-dien-2-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-methylphenoxy)pyridine-3-carboxamide?
6-[(1R)-5-[(3Z)-3-cyano-4-cyclopropylbuta-1,3-dien-2-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-methylphenoxy)pyridine-3-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-5-[(3Z)-3-cyano-4-cyclopropylbuta-1,3-dien-2-yl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-methylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 144835741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).