N-[6-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-1H-azepin-4-yl]-2,2-dimethylpropanamide

C31H27FN6O — CID 145245382

IUPACN-[6-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-1H-azepin-4-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1=CC(c2cnc3n[nH]c(-c4cc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)=CNC=C1
InChIInChI=1S/C31H27FN6O/c1-31(2,3)30(39)35-22-10-11-33-16-19(13-22)20-14-25-28(37-38-29(25)34-17-20)27-15-24-23(8-5-9-26(24)36-27)18-6-4-7-21(32)12-18/h4-17,33,36H,1-3H3,(H,35,39)(H,34,37,38)
InChIKeyYAVYIVGWOMHBEO-UHFFFAOYSA-N
MW518.60 g/mol
LogP6.42
Rot. Bonds4

About N-[6-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-1H-azepin-4-yl]-2,2-dimethylpropanamide

N-[6-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-1H-azepin-4-yl]-2,2-dimethylpropanamide (PubChem CID 145245382) has the molecular formula C31H27FN6O and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[6-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-1H-azepin-4-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[6-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-1H-azepin-4-yl]-2,2-dimethylpropanamide
PubChem CID145245382
Molecular FormulaC31H27FN6O
Molecular Weight518.60 g/mol
Exact Mass518.22
IUPAC NameN-[6-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-1H-azepin-4-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1=CC(c2cnc3n[nH]c(-c4cc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)=CNC=C1
InChIInChI=1S/C31H27FN6O/c1-31(2,3)30(39)35-22-10-11-33-16-19(13-22)20-14-25-28(37-38-29(25)34-17-20)27-15-24-23(8-5-9-26(24)36-27)18-6-4-7-21(32)12-18/h4-17,33,36H,1-3H3,(H,35,39)(H,34,37,38)
InChIKeyYAVYIVGWOMHBEO-UHFFFAOYSA-N
XLogP6.42
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[6-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-1H-azepin-4-yl]-2,2-dimethylpropanamide with MolForge

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Related Compounds

N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 138604383
N-[5-[3-[4-(2-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 137040170
N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
CID 137041335
2-cyclohexyl-N-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137041397
ethane;N-[(E)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]prop-1-enyl]propan-2-imine
CID 145245434
N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 137284122
N-[(1E,3Z)-2-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3-dienyl]methanimine
CID 145245669
N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137280778
5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-ol
CID 137040673
3-[2-[5-[5-(dimethylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenol
CID 137041808
N-[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 159547911
3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine
CID 137280821

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-1H-azepin-4-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[6-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-1H-azepin-4-yl]-2,2-dimethylpropanamide (CID 145245382) is N-[6-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-1H-azepin-4-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[6-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-1H-azepin-4-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[6-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-1H-azepin-4-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC1=CC(c2cnc3n[nH]c(-c4cc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)=CNC=C1.
What is the InChIKey of N-[6-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-1H-azepin-4-yl]-2,2-dimethylpropanamide?
The InChIKey is YAVYIVGWOMHBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O/c1-31(2,3)30(39)35-22-10-11-33-16-19(13-22)20-14-25-28(37-38-29(25)34-17-20)27-15-24-23(8-5-9-26(24)36-27)18-6-4-7-21(32)12-18/h4-17,33,36H,1-3H3,(H,35,39)(H,34,37,38).
What are the key properties of N-[6-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-1H-azepin-4-yl]-2,2-dimethylpropanamide?
N-[6-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-1H-azepin-4-yl]-2,2-dimethylpropanamide has a molecular weight of 518.60 g/mol, XLogP of 6.42, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-1H-azepin-4-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 145245382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).