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]butanamide

C33H32FN9O2 — CID 136937402

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]butanamide
SMILESCCCC(=O)Nc1cncc(-c2cc3c(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C33H32FN9O2/c1-2-5-29(44)38-23-13-21(17-35-18-23)27-16-26-28(19-37-27)41-42-31(26)33-39-30-25(6-7-36-32(30)40-33)20-12-22(34)15-24(14-20)45-11-10-43-8-3-4-9-43/h6-7,12-19H,2-5,8-11H2,1H3,(H,38,44)(H,41,42)(H,36,39,40)
InChIKeyYGSMEFNJKVXJFD-UHFFFAOYSA-N
MW605.68 g/mol
LogP5.98
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]butanamide

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]butanamide (PubChem CID 136937402) has the molecular formula C33H32FN9O2 and a molecular weight of 605.68 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]butanamide.

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]butanamide
PubChem CID136937402
Molecular FormulaC33H32FN9O2
Molecular Weight605.68 g/mol
Exact Mass605.27
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]butanamide
SMILESCCCC(=O)Nc1cncc(-c2cc3c(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C33H32FN9O2/c1-2-5-29(44)38-23-13-21(17-35-18-23)27-16-26-28(19-37-27)41-42-31(26)33-39-30-25(6-7-36-32(30)40-33)20-12-22(34)15-24(14-20)45-11-10-43-8-3-4-9-43/h6-7,12-19H,2-5,8-11H2,1H3,(H,38,44)(H,41,42)(H,36,39,40)
InChIKeyYGSMEFNJKVXJFD-UHFFFAOYSA-N
XLogP5.98
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.68
LogP ≤ 55.98
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]butanamide 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]butanamide?
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]butanamide (CID 136937402) 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]butanamide.
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]butanamide?
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]butanamide is CCCC(=O)Nc1cncc(-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]butanamide?
The InChIKey is YGSMEFNJKVXJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN9O2/c1-2-5-29(44)38-23-13-21(17-35-18-23)27-16-26-28(19-37-27)41-42-31(26)33-39-30-25(6-7-36-32(30)40-33)20-12-22(34)15-24(14-20)45-11-10-43-8-3-4-9-43/h6-7,12-19H,2-5,8-11H2,1H3,(H,38,44)(H,41,42)(H,36,39,40).
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]butanamide?
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]butanamide has a molecular weight of 605.68 g/mol, XLogP of 5.98, 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]butanamide is sourced from PubChem (CID 136937402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).