3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol

C31H28FN7O — CID 137040818

IUPAC3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCC7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C31H28FN7O/c32-23-6-20(7-24(40)9-23)27-16-35-17-29-25(27)10-28(37-29)30-26-8-22(15-36-31(26)39-38-30)21-5-19(13-34-14-21)12-33-11-18-3-1-2-4-18/h5-10,13-18,33,37,40H,1-4,11-12H2,(H,36,38,39)
InChIKeyDWKPGVDRFSWTGQ-UHFFFAOYSA-N
MW533.61 g/mol
LogP6.35
Rot. Bonds7

About 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol

3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol (PubChem CID 137040818) has the molecular formula C31H28FN7O and a molecular weight of 533.61 g/mol. Its IUPAC name is 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol
PubChem CID137040818
Molecular FormulaC31H28FN7O
Molecular Weight533.61 g/mol
Exact Mass533.23
IUPAC Name3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCC7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C31H28FN7O/c32-23-6-20(7-24(40)9-23)27-16-35-17-29-25(27)10-28(37-29)30-26-8-22(15-36-31(26)39-38-30)21-5-19(13-34-14-21)12-33-11-18-3-1-2-4-18/h5-10,13-18,33,37,40H,1-4,11-12H2,(H,36,38,39)
InChIKeyDWKPGVDRFSWTGQ-UHFFFAOYSA-N
XLogP6.35
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol with MolForge

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Related Compounds

1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 137311974
3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol
CID 137040585
3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol
CID 137040870
1-cyclopentyl-N-[[5-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 137087619
N-[[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 159791929
1-cyclopentyl-N-[[5-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
CID 145252802
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-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 137308479
3-fluoro-5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol
CID 137281315
N-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 137041147
1-cyclopentyl-N-[[5-[3-[4-(4-methylimidazol-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 137041122
N-[[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-6-methyl-6,7-dihydro-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137087247

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol (CID 137040818) is 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol is Oc1cc(F)cc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CNCC7CCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol?
The InChIKey is DWKPGVDRFSWTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O/c32-23-6-20(7-24(40)9-23)27-16-35-17-29-25(27)10-28(37-29)30-26-8-22(15-36-31(26)39-38-30)21-5-19(13-34-14-21)12-33-11-18-3-1-2-4-18/h5-10,13-18,33,37,40H,1-4,11-12H2,(H,36,38,39).
What are the key properties of 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol?
3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol has a molecular weight of 533.61 g/mol, XLogP of 6.35, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenol is sourced from PubChem (CID 137040818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).