4-[4-amino-7-[(E)-4-[[4-(cyclohexylamino)-4-oxobutan-2-yl]amino]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide

C32H37FN8O2 — CID 168935284

IUPAC4-[4-amino-7-[(E)-4-[[4-(cyclohexylamino)-4-oxobutan-2-yl]amino]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide
SMILESCC(CC(=O)NC1CCCCC1)NCC/C=C/c1cnc(N)c2c(-c3ccc(C(=O)Nc4cc(F)ccn4)cc3)[nH]nc12
InChIInChI=1S/C32H37FN8O2/c1-20(17-27(42)38-25-8-3-2-4-9-25)35-15-6-5-7-23-19-37-31(34)28-29(40-41-30(23)28)21-10-12-22(13-11-21)32(43)39-26-18-24(33)14-16-36-26/h5,7,10-14,16,18-20,25,35H,2-4,6,8-9,15,17H2,1H3,(H2,34,37)(H,38,42)(H,40,41)(H,36,39,43)/b7-5+
InChIKeySWILPPJCZXKMDC-FNORWQNLSA-N
MW584.70 g/mol
LogP5.21
Rot. Bonds11

About 4-[4-amino-7-[(E)-4-[[4-(cyclohexylamino)-4-oxobutan-2-yl]amino]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide

4-[4-amino-7-[(E)-4-[[4-(cyclohexylamino)-4-oxobutan-2-yl]amino]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide (PubChem CID 168935284) has the molecular formula C32H37FN8O2 and a molecular weight of 584.70 g/mol. Its IUPAC name is 4-[4-amino-7-[(E)-4-[[4-(cyclohexylamino)-4-oxobutan-2-yl]amino]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[4-amino-7-[(E)-4-[[4-(cyclohexylamino)-4-oxobutan-2-yl]amino]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide
PubChem CID168935284
Molecular FormulaC32H37FN8O2
Molecular Weight584.70 g/mol
Exact Mass584.30
IUPAC Name4-[4-amino-7-[(E)-4-[[4-(cyclohexylamino)-4-oxobutan-2-yl]amino]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide
SMILESCC(CC(=O)NC1CCCCC1)NCC/C=C/c1cnc(N)c2c(-c3ccc(C(=O)Nc4cc(F)ccn4)cc3)[nH]nc12
InChIInChI=1S/C32H37FN8O2/c1-20(17-27(42)38-25-8-3-2-4-9-25)35-15-6-5-7-23-19-37-31(34)28-29(40-41-30(23)28)21-10-12-22(13-11-21)32(43)39-26-18-24(33)14-16-36-26/h5,7,10-14,16,18-20,25,35H,2-4,6,8-9,15,17H2,1H3,(H2,34,37)(H,38,42)(H,40,41)(H,36,39,43)/b7-5+
InChIKeySWILPPJCZXKMDC-FNORWQNLSA-N
XLogP5.21
TPSA150.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 55.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-amino-7-[(E)-4-[[4-(cyclohexylamino)-4-oxobutan-2-yl]amino]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-[(E)-4-[[4-(cyclohexylamino)-4-oxobutan-2-yl]amino]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
The IUPAC name of 4-[4-amino-7-[(E)-4-[[4-(cyclohexylamino)-4-oxobutan-2-yl]amino]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide (CID 168935284) is 4-[4-amino-7-[(E)-4-[[4-(cyclohexylamino)-4-oxobutan-2-yl]amino]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[4-amino-7-[(E)-4-[[4-(cyclohexylamino)-4-oxobutan-2-yl]amino]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
The canonical SMILES for 4-[4-amino-7-[(E)-4-[[4-(cyclohexylamino)-4-oxobutan-2-yl]amino]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide is CC(CC(=O)NC1CCCCC1)NCC/C=C/c1cnc(N)c2c(-c3ccc(C(=O)Nc4cc(F)ccn4)cc3)[nH]nc12.
What is the InChIKey of 4-[4-amino-7-[(E)-4-[[4-(cyclohexylamino)-4-oxobutan-2-yl]amino]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
The InChIKey is SWILPPJCZXKMDC-FNORWQNLSA-N. The full InChI is InChI=1S/C32H37FN8O2/c1-20(17-27(42)38-25-8-3-2-4-9-25)35-15-6-5-7-23-19-37-31(34)28-29(40-41-30(23)28)21-10-12-22(13-11-21)32(43)39-26-18-24(33)14-16-36-26/h5,7,10-14,16,18-20,25,35H,2-4,6,8-9,15,17H2,1H3,(H2,34,37)(H,38,42)(H,40,41)(H,36,39,43)/b7-5+.
What are the key properties of 4-[4-amino-7-[(E)-4-[[4-(cyclohexylamino)-4-oxobutan-2-yl]amino]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
4-[4-amino-7-[(E)-4-[[4-(cyclohexylamino)-4-oxobutan-2-yl]amino]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide has a molecular weight of 584.70 g/mol, XLogP of 5.21, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-7-[(E)-4-[[4-(cyclohexylamino)-4-oxobutan-2-yl]amino]but-1-enyl]-2H-pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide is sourced from PubChem (CID 168935284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).