N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

C31H26F4N8O2S — CID 136938287

IUPACN-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cc(F)c(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1
InChIInChI=1S/C31H26F4N8O2S/c1-46(44,45)38-13-17-6-19(9-21(32)8-17)27-29-25(2-4-37-27)39-30(40-29)28-23-10-22(24(33)11-26(23)41-42-28)20-7-18(12-36-14-20)15-43-5-3-31(34,35)16-43/h2,4,6-12,14,38H,3,5,13,15-16H2,1H3,(H,39,40)(H,41,42)
InChIKeyXIADJLOTQRMPNH-UHFFFAOYSA-N
MW650.66 g/mol
LogP5.40
Rot. Bonds8

About N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 136938287) has the molecular formula C31H26F4N8O2S and a molecular weight of 650.66 g/mol. Its IUPAC name is N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
PubChem CID136938287
Molecular FormulaC31H26F4N8O2S
Molecular Weight650.66 g/mol
Exact Mass650.18
IUPAC NameN-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cc(F)c(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1
InChIInChI=1S/C31H26F4N8O2S/c1-46(44,45)38-13-17-6-19(9-21(32)8-17)27-29-25(2-4-37-27)39-30(40-29)28-23-10-22(24(33)11-26(23)41-42-28)20-7-18(12-36-14-20)15-43-5-3-31(34,35)16-43/h2,4,6-12,14,38H,3,5,13,15-16H2,1H3,(H,39,40)(H,41,42)
InChIKeyXIADJLOTQRMPNH-UHFFFAOYSA-N
XLogP5.40
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.66
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 136938287) is N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-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-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cc(F)c(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)nc23)c1.
What is the InChIKey of N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is XIADJLOTQRMPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N8O2S/c1-46(44,45)38-13-17-6-19(9-21(32)8-17)27-29-25(2-4-37-27)39-30(40-29)28-23-10-22(24(33)11-26(23)41-42-28)20-7-18(12-36-14-20)15-43-5-3-31(34,35)16-43/h2,4,6-12,14,38H,3,5,13,15-16H2,1H3,(H,39,40)(H,41,42).
What are the key properties of N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 650.66 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-fluoro-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 136938287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).