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

C32H31FN8O2 — CID 136937049

IUPACN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
SMILESCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN(C)C)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C32H31FN8O2/c1-4-5-28(42)36-23-13-21(17-34-18-23)19-6-7-26-25(15-19)30(40-39-26)32-37-27-8-9-35-29(31(27)38-32)20-12-22(33)16-24(14-20)43-11-10-41(2)3/h6-9,12-18H,4-5,10-11H2,1-3H3,(H,36,42)(H,37,38)(H,39,40)
InChIKeyLXCNEGQUFXAZAP-UHFFFAOYSA-N
MW578.65 g/mol
LogP6.05
Rot. Bonds10

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

N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide (PubChem CID 136937049) has the molecular formula C32H31FN8O2 and a molecular weight of 578.65 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
PubChem CID136937049
Molecular FormulaC32H31FN8O2
Molecular Weight578.65 g/mol
Exact Mass578.26
IUPAC NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
SMILESCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN(C)C)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C32H31FN8O2/c1-4-5-28(42)36-23-13-21(17-34-18-23)19-6-7-26-25(15-19)30(40-39-26)32-37-27-8-9-35-29(31(27)38-32)20-12-22(33)16-24(14-20)43-11-10-41(2)3/h6-9,12-18H,4-5,10-11H2,1-3H3,(H,36,42)(H,37,38)(H,39,40)
InChIKeyLXCNEGQUFXAZAP-UHFFFAOYSA-N
XLogP6.05
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide (CID 136937049) is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide.
What is the SMILES notation for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide is CCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN(C)C)c6)nccc5[nH]4)c3c2)c1.
What is the InChIKey of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
The InChIKey is LXCNEGQUFXAZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O2/c1-4-5-28(42)36-23-13-21(17-34-18-23)19-6-7-26-25(15-19)30(40-39-26)32-37-27-8-9-35-29(31(27)38-32)20-12-22(33)16-24(14-20)43-11-10-41(2)3/h6-9,12-18H,4-5,10-11H2,1-3H3,(H,36,42)(H,37,38)(H,39,40).
What are the key properties of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?
N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide has a molecular weight of 578.65 g/mol, XLogP of 6.05, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 136937049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).