1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone

C32H24FN7OS — CID 136935897

IUPAC1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)s1
InChIInChI=1S/C32H24FN7OS/c1-18(41)26-7-8-27(42-26)31-30-25(9-10-36-31)37-32(38-30)29-23-12-21(13-24(33)28(23)39-40-29)22-11-20(16-35-17-22)15-34-14-19-5-3-2-4-6-19/h2-13,16-17,34H,14-15H2,1H3,(H,37,38)(H,39,40)
InChIKeyBFRFYTVTNIVHPP-UHFFFAOYSA-N
MW573.66 g/mol
LogP6.92
Rot. Bonds8

About 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 136935897) has the molecular formula C32H24FN7OS and a molecular weight of 573.66 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
PubChem CID136935897
Molecular FormulaC32H24FN7OS
Molecular Weight573.66 g/mol
Exact Mass573.17
IUPAC Name1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)s1
InChIInChI=1S/C32H24FN7OS/c1-18(41)26-7-8-27(42-26)31-30-25(9-10-36-31)37-32(38-30)29-23-12-21(13-24(33)28(23)39-40-29)22-11-20(16-35-17-22)15-34-14-19-5-3-2-4-6-19/h2-13,16-17,34H,14-15H2,1H3,(H,37,38)(H,39,40)
InChIKeyBFRFYTVTNIVHPP-UHFFFAOYSA-N
XLogP6.92
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

Lorecivivint
CID 135565709
US11098041, Example 132
CID 121249676
N-(2-amino-1-phenylethyl)-4-(1H-pyrazol-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803301
7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224696
7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5-(2-(piperidin-4-yl)ethyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224698
3-(2-amino-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propanamide
CID 46226048
3-methyl-N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
CID 136643054
N-[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 145995968
US11098041, Example 130
CID 121249982
N-[5-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 135987311
N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 136214368
N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide
CID 136273099

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 136935897) is 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5c(F)cc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)s1.
What is the InChIKey of 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The InChIKey is BFRFYTVTNIVHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24FN7OS/c1-18(41)26-7-8-27(42-26)31-30-25(9-10-36-31)37-32(38-30)29-23-12-21(13-24(33)28(23)39-40-29)22-11-20(16-35-17-22)15-34-14-19-5-3-2-4-6-19/h2-13,16-17,34H,14-15H2,1H3,(H,37,38)(H,39,40).
What are the key properties of 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 573.66 g/mol, XLogP of 6.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-7-fluoro-2H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 136935897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).