N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

C35H30FN7O2S — CID 137087965

IUPACN-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)nc45)cc23)c1
InChIInChI=1S/C35H30FN7O2S/c1-46(44,45)39-20-23-12-25(15-27(36)14-23)28-8-5-9-31-29(28)16-33(40-31)35-34-32(42-43-35)11-10-30(41-34)26-13-24(19-38-21-26)18-37-17-22-6-3-2-4-7-22/h2-16,19,21,37,39-40H,17-18,20H2,1H3,(H,42,43)
InChIKeyPUFDXXWRRIDIRG-UHFFFAOYSA-N
MW631.74 g/mol
LogP6.31
Rot. Bonds10

About N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 137087965) has the molecular formula C35H30FN7O2S and a molecular weight of 631.74 g/mol. Its IUPAC name is N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
PubChem CID137087965
Molecular FormulaC35H30FN7O2S
Molecular Weight631.74 g/mol
Exact Mass631.22
IUPAC NameN-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)nc45)cc23)c1
InChIInChI=1S/C35H30FN7O2S/c1-46(44,45)39-20-23-12-25(15-27(36)14-23)28-8-5-9-31-29(28)16-33(40-31)35-34-32(42-43-35)11-10-30(41-34)26-13-24(19-38-21-26)18-37-17-22-6-3-2-4-7-22/h2-16,19,21,37,39-40H,17-18,20H2,1H3,(H,42,43)
InChIKeyPUFDXXWRRIDIRG-UHFFFAOYSA-N
XLogP6.31
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.74
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 137087965) is N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)nc45)cc23)c1.
What is the InChIKey of N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is PUFDXXWRRIDIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN7O2S/c1-46(44,45)39-20-23-12-25(15-27(36)14-23)28-8-5-9-31-29(28)16-33(40-31)35-34-32(42-43-35)11-10-30(41-34)26-13-24(19-38-21-26)18-37-17-22-6-3-2-4-7-22/h2-16,19,21,37,39-40H,17-18,20H2,1H3,(H,42,43).
What are the key properties of N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 631.74 g/mol, XLogP of 6.31, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137087965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).