N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]benzamide

C33H24F2N8O3S — CID 136938380

IUPACN-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]benzamide
SMILESCS(=O)(=O)C(N)c1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)c(F)c45)nc23)c1
InChIInChI=1S/C33H24F2N8O3S/c1-47(45,46)31(36)19-11-18(12-21(34)13-19)28-29-25(9-10-38-28)40-32(41-29)30-26-24(42-43-30)8-7-23(27(26)35)20-14-22(16-37-15-20)39-33(44)17-5-3-2-4-6-17/h2-16,31H,36H2,1H3,(H,39,44)(H,40,41)(H,42,43)
InChIKeyYGSSFBXNGUJNJP-UHFFFAOYSA-N
MW650.67 g/mol
LogP5.76
Rot. Bonds7

About N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]benzamide

N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]benzamide (PubChem CID 136938380) has the molecular formula C33H24F2N8O3S and a molecular weight of 650.67 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]benzamide
PubChem CID136938380
Molecular FormulaC33H24F2N8O3S
Molecular Weight650.67 g/mol
Exact Mass650.17
IUPAC NameN-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]benzamide
SMILESCS(=O)(=O)C(N)c1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)c(F)c45)nc23)c1
InChIInChI=1S/C33H24F2N8O3S/c1-47(45,46)31(36)19-11-18(12-21(34)13-19)28-29-25(9-10-38-28)40-32(41-29)30-26-24(42-43-30)8-7-23(27(26)35)20-14-22(16-37-15-20)39-33(44)17-5-3-2-4-6-17/h2-16,31H,36H2,1H3,(H,39,44)(H,40,41)(H,42,43)
InChIKeyYGSSFBXNGUJNJP-UHFFFAOYSA-N
XLogP5.76
TPSA172.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.67
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]benzamide (CID 136938380) is N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]benzamide is CS(=O)(=O)C(N)c1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)c(F)c45)nc23)c1.
What is the InChIKey of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]benzamide?
The InChIKey is YGSSFBXNGUJNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F2N8O3S/c1-47(45,46)31(36)19-11-18(12-21(34)13-19)28-29-25(9-10-38-28)40-32(41-29)30-26-24(42-43-30)8-7-23(27(26)35)20-14-22(16-37-15-20)39-33(44)17-5-3-2-4-6-17/h2-16,31H,36H2,1H3,(H,39,44)(H,40,41)(H,42,43).
What are the key properties of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]benzamide?
N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]benzamide has a molecular weight of 650.67 g/mol, XLogP of 5.76, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-4-fluoro-1H-indazol-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 136938380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).