N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine

C32H32FN9O — CID 137174342

IUPACN-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2cc3c(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C32H32FN9O/c1-2-34-16-20-11-22(18-35-17-20)27-15-26-28(19-37-27)40-41-30(26)32-38-29-25(5-6-36-31(29)39-32)21-12-23(33)14-24(13-21)43-10-9-42-7-3-4-8-42/h5-6,11-15,17-19,34H,2-4,7-10,16H2,1H3,(H,40,41)(H,36,38,39)
InChIKeyUTBNZWMAXGLUQB-UHFFFAOYSA-N
MW577.67 g/mol
LogP5.35
Rot. Bonds10

About N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine

N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 137174342) has the molecular formula C32H32FN9O and a molecular weight of 577.67 g/mol. Its IUPAC name is N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
PubChem CID137174342
Molecular FormulaC32H32FN9O
Molecular Weight577.67 g/mol
Exact Mass577.27
IUPAC NameN-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2cc3c(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C32H32FN9O/c1-2-34-16-20-11-22(18-35-17-20)27-15-26-28(19-37-27)40-41-30(26)32-38-29-25(5-6-36-31(29)39-32)21-12-23(33)14-24(13-21)43-10-9-42-7-3-4-8-42/h5-6,11-15,17-19,34H,2-4,7-10,16H2,1H3,(H,40,41)(H,36,38,39)
InChIKeyUTBNZWMAXGLUQB-UHFFFAOYSA-N
XLogP5.35
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (CID 137174342) is N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2cc3c(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
The InChIKey is UTBNZWMAXGLUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN9O/c1-2-34-16-20-11-22(18-35-17-20)27-15-26-28(19-37-27)40-41-30(26)32-38-29-25(5-6-36-31(29)39-32)21-12-23(33)14-24(13-21)43-10-9-42-7-3-4-8-42/h5-6,11-15,17-19,34H,2-4,7-10,16H2,1H3,(H,40,41)(H,36,38,39).
What are the key properties of N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine?
N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 577.67 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 137174342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).