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

C30H29FN8O3S — CID 136937012

IUPACN-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCN(C)CCOc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C30H29FN8O3S/c1-39(2)8-9-42-23-13-21(16-32-17-23)19-4-5-25-24(14-19)28(38-37-25)30-35-26-6-7-33-27(29(26)36-30)20-10-18(11-22(31)12-20)15-34-43(3,40)41/h4-7,10-14,16-17,34H,8-9,15H2,1-3H3,(H,35,36)(H,37,38)
InChIKeyLMSJJXRUCQZSSG-UHFFFAOYSA-N
MW600.68 g/mol
LogP4.36
Rot. Bonds10

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

N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 136937012) has the molecular formula C30H29FN8O3S and a molecular weight of 600.68 g/mol. Its IUPAC name is N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
PubChem CID136937012
Molecular FormulaC30H29FN8O3S
Molecular Weight600.68 g/mol
Exact Mass600.21
IUPAC NameN-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCN(C)CCOc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C30H29FN8O3S/c1-39(2)8-9-42-23-13-21(16-32-17-23)19-4-5-25-24(14-19)28(38-37-25)30-35-26-6-7-33-27(29(26)36-30)20-10-18(11-22(31)12-20)15-34-43(3,40)41/h4-7,10-14,16-17,34H,8-9,15H2,1-3H3,(H,35,36)(H,37,38)
InChIKeyLMSJJXRUCQZSSG-UHFFFAOYSA-N
XLogP4.36
TPSA141.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.68
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 136937012) is N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is CN(C)CCOc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1.
What is the InChIKey of N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is LMSJJXRUCQZSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN8O3S/c1-39(2)8-9-42-23-13-21(16-32-17-23)19-4-5-25-24(14-19)28(38-37-25)30-35-26-6-7-33-27(29(26)36-30)20-10-18(11-22(31)12-20)15-34-43(3,40)41/h4-7,10-14,16-17,34H,8-9,15H2,1-3H3,(H,35,36)(H,37,38).
What are the key properties of N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 600.68 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 136937012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).