N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide

C34H29FN8O2S — CID 136600795

IUPACN-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C34H29FN8O2S/c1-46(44,45)39-17-22-9-25(12-27(35)11-22)29-19-38-20-31-32(29)41-34(40-31)33-28-13-24(7-8-30(28)42-43-33)26-10-23(16-37-18-26)15-36-14-21-5-3-2-4-6-21/h2-13,16,18-20,36,39H,14-15,17H2,1H3,(H,40,41)(H,42,43)
InChIKeyVCOLXHKFDGNFQF-UHFFFAOYSA-N
MW632.73 g/mol
LogP5.71
Rot. Bonds10

About N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 136600795) has the molecular formula C34H29FN8O2S and a molecular weight of 632.73 g/mol. Its IUPAC name is N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
PubChem CID136600795
Molecular FormulaC34H29FN8O2S
Molecular Weight632.73 g/mol
Exact Mass632.21
IUPAC NameN-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)c1
InChIInChI=1S/C34H29FN8O2S/c1-46(44,45)39-17-22-9-25(12-27(35)11-22)29-19-38-20-31-32(29)41-34(40-31)33-28-13-24(7-8-30(28)42-43-33)26-10-23(16-37-18-26)15-36-14-21-5-3-2-4-6-21/h2-13,16,18-20,36,39H,14-15,17H2,1H3,(H,40,41)(H,42,43)
InChIKeyVCOLXHKFDGNFQF-UHFFFAOYSA-N
XLogP5.71
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.73
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 136600795) is N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)nc23)c1.
What is the InChIKey of N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is VCOLXHKFDGNFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN8O2S/c1-46(44,45)39-17-22-9-25(12-27(35)11-22)29-19-38-20-31-32(29)41-34(40-31)33-28-13-24(7-8-30(28)42-43-33)26-10-23(16-37-18-26)15-36-14-21-5-3-2-4-6-21/h2-13,16,18-20,36,39H,14-15,17H2,1H3,(H,40,41)(H,42,43).
What are the key properties of N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?
N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 632.73 g/mol, XLogP of 5.71, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 136600795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).