N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide

C31H30FN9O2 — CID 136937631

IUPACN-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-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(OCCN(C)C)c6)c5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C31H30FN9O2/c1-4-5-27(42)36-21-11-19(15-33-16-21)25-14-24-26(17-35-25)39-40-29(24)31-37-28-23(6-7-34-30(28)38-31)18-10-20(32)13-22(12-18)43-9-8-41(2)3/h6-7,10-17H,4-5,8-9H2,1-3H3,(H,36,42)(H,39,40)(H,34,37,38)
InChIKeyJOEGSHXNIZXCEB-UHFFFAOYSA-N
MW579.64 g/mol
LogP5.44
Rot. Bonds10

About N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide

N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 136937631) has the molecular formula C31H30FN9O2 and a molecular weight of 579.64 g/mol. Its IUPAC name is N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-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-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
PubChem CID136937631
Molecular FormulaC31H30FN9O2
Molecular Weight579.64 g/mol
Exact Mass579.25
IUPAC NameN-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-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(OCCN(C)C)c6)c5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C31H30FN9O2/c1-4-5-27(42)36-21-11-19(15-33-16-21)25-14-24-26(17-35-25)39-40-29(24)31-37-28-23(6-7-34-30(28)38-31)18-10-20(32)13-22(12-18)43-9-8-41(2)3/h6-7,10-17H,4-5,8-9H2,1-3H3,(H,36,42)(H,39,40)(H,34,37,38)
InChIKeyJOEGSHXNIZXCEB-UHFFFAOYSA-N
XLogP5.44
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-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-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-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-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (CID 136937631) is N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-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-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-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-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-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(OCCN(C)C)c6)c5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?
The InChIKey is JOEGSHXNIZXCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN9O2/c1-4-5-27(42)36-21-11-19(15-33-16-21)25-14-24-26(17-35-25)39-40-29(24)31-37-28-23(6-7-34-30(28)38-31)18-10-20(32)13-22(12-18)43-9-8-41(2)3/h6-7,10-17H,4-5,8-9H2,1-3H3,(H,36,42)(H,39,40)(H,34,37,38).
What are the key properties of N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?
N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 579.64 g/mol, XLogP of 5.44, 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-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 136937631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).