N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

C34H37FN8O2S — CID 138961975

IUPACN-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(CNCc7ccccc7)c6)CC54)nc23)c1
InChIInChI=1S/C34H37FN8O2S/c1-46(44,45)39-18-22-10-24(13-26(35)12-22)27-8-5-9-29-32(27)41-34(40-29)33-28-14-30(38-20-31(28)42-43-33)25-11-23(17-37-19-25)16-36-15-21-6-3-2-4-7-21/h2-13,17,19,28,30-31,33,36,38-39,42-43H,14-16,18,20H2,1H3,(H,40,41)
InChIKeyCIPKDCXDEYAGRT-UHFFFAOYSA-N
MW640.79 g/mol
LogP3.97
Rot. Bonds10

About N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 138961975) has the molecular formula C34H37FN8O2S and a molecular weight of 640.79 g/mol. Its IUPAC name is N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
PubChem CID138961975
Molecular FormulaC34H37FN8O2S
Molecular Weight640.79 g/mol
Exact Mass640.27
IUPAC NameN-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(CNCc7ccccc7)c6)CC54)nc23)c1
InChIInChI=1S/C34H37FN8O2S/c1-46(44,45)39-18-22-10-24(13-26(35)12-22)27-8-5-9-29-32(27)41-34(40-29)33-28-14-30(38-20-31(28)42-43-33)25-11-23(17-37-19-25)16-36-15-21-6-3-2-4-7-21/h2-13,17,19,28,30-31,33,36,38-39,42-43H,14-16,18,20H2,1H3,(H,40,41)
InChIKeyCIPKDCXDEYAGRT-UHFFFAOYSA-N
XLogP3.97
TPSA135.86 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 53.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 138961975) is N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(CNCc7ccccc7)c6)CC54)nc23)c1.
What is the InChIKey of N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is CIPKDCXDEYAGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN8O2S/c1-46(44,45)39-18-22-10-24(13-26(35)12-22)27-8-5-9-29-32(27)41-34(40-29)33-28-14-30(38-20-31(28)42-43-33)25-11-23(17-37-19-25)16-36-15-21-6-3-2-4-7-21/h2-13,17,19,28,30-31,33,36,38-39,42-43H,14-16,18,20H2,1H3,(H,40,41).
What are the key properties of N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 640.79 g/mol, XLogP of 3.97, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 138961975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).