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

C27H30FN7O2S — CID 138961970

IUPACN-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide
SMILESCc1ccncc1C1CC2C(CN1)NNC2c1nc2c(-c3cc(F)cc(CNS(C)(=O)=O)c3)cccc2[nH]1
InChIInChI=1S/C27H30FN7O2S/c1-15-6-7-29-13-21(15)23-11-20-24(14-30-23)34-35-26(20)27-32-22-5-3-4-19(25(22)33-27)17-8-16(9-18(28)10-17)12-31-38(2,36)37/h3-10,13,20,23-24,26,30-31,34-35H,11-12,14H2,1-2H3,(H,32,33)
InChIKeyMDNHLYFSIXZFHW-UHFFFAOYSA-N
MW535.65 g/mol
LogP2.99
Rot. Bonds6

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

N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 138961970) has the molecular formula C27H30FN7O2S and a molecular weight of 535.65 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID138961970
Molecular FormulaC27H30FN7O2S
Molecular Weight535.65 g/mol
Exact Mass535.22
IUPAC NameN-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide
SMILESCc1ccncc1C1CC2C(CN1)NNC2c1nc2c(-c3cc(F)cc(CNS(C)(=O)=O)c3)cccc2[nH]1
InChIInChI=1S/C27H30FN7O2S/c1-15-6-7-29-13-21(15)23-11-20-24(14-30-23)34-35-26(20)27-32-22-5-3-4-19(25(22)33-27)17-8-16(9-18(28)10-17)12-31-38(2,36)37/h3-10,13,20,23-24,26,30-31,34-35H,11-12,14H2,1-2H3,(H,32,33)
InChIKeyMDNHLYFSIXZFHW-UHFFFAOYSA-N
XLogP2.99
TPSA123.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide (CID 138961970) is N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide is Cc1ccncc1C1CC2C(CN1)NNC2c1nc2c(-c3cc(F)cc(CNS(C)(=O)=O)c3)cccc2[nH]1.
What is the InChIKey of N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is MDNHLYFSIXZFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2S/c1-15-6-7-29-13-21(15)23-11-20-24(14-30-23)34-35-26(20)27-32-22-5-3-4-19(25(22)33-27)17-8-16(9-18(28)10-17)12-31-38(2,36)37/h3-10,13,20,23-24,26,30-31,34-35H,11-12,14H2,1-2H3,(H,32,33).
What are the key properties of N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 535.65 g/mol, XLogP of 2.99, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 138961970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).