N-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide

C64H59F4N17O3S — CID 162575078

IUPACN-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)Cn7nc(-c8nc9c(-c%10cc(F)cc(CNS(C)(=O)=O)c%10)nccc9[nH]8)c8cc(-c9cncc(CN%10CCC(F)(F)C%10)c9)ccc87)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C64H59F4N17O3S/c1-36(2)17-55(86)75-48-24-44(31-70-32-48)39-5-7-51-49(25-39)58(81-80-51)62-76-52-9-13-73-57(61(52)78-62)42-22-46(66)27-47(23-42)71-14-16-83(3)35-85-54-8-6-40(43-19-38(28-69-30-43)33-84-15-11-64(67,68)34-84)26-50(54)59(82-85)63-77-53-10-12-72-56(60(53)79-63)41-18-37(20-45(65)21-41)29-74-89(4,87)88/h5-10,12-13,18-28,30-32,36,71,74H,11,14-17,29,33-35H2,1-4H3,(H,75,86)(H,76,78)(H,77,79)(H,80,81)
InChIKeyGAJDGUPTCHLXPX-UHFFFAOYSA-N
MW1222.35 g/mol
LogP11.40
Rot. Bonds20

About N-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 162575078) has the molecular formula C64H59F4N17O3S and a molecular weight of 1222.35 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
PubChem CID162575078
Molecular FormulaC64H59F4N17O3S
Molecular Weight1222.35 g/mol
Exact Mass1221.46
IUPAC NameN-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)Cn7nc(-c8nc9c(-c%10cc(F)cc(CNS(C)(=O)=O)c%10)nccc9[nH]8)c8cc(-c9cncc(CN%10CCC(F)(F)C%10)c9)ccc87)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C64H59F4N17O3S/c1-36(2)17-55(86)75-48-24-44(31-70-32-48)39-5-7-51-49(25-39)58(81-80-51)62-76-52-9-13-73-57(61(52)78-62)42-22-46(66)27-47(23-42)71-14-16-83(3)35-85-54-8-6-40(43-19-38(28-69-30-43)33-84-15-11-64(67,68)34-84)26-50(54)59(82-85)63-77-53-10-12-72-56(60(53)79-63)41-18-37(20-45(65)21-41)29-74-89(4,87)88/h5-10,12-13,18-28,30-32,36,71,74H,11,14-17,29,33-35H2,1-4H3,(H,75,86)(H,76,78)(H,77,79)(H,80,81)
InChIKeyGAJDGUPTCHLXPX-UHFFFAOYSA-N
XLogP11.40
TPSA249.20 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001222.35
LogP ≤ 511.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze N-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
The IUPAC name of N-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 162575078) is N-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
The canonical SMILES for N-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)Cn7nc(-c8nc9c(-c%10cc(F)cc(CNS(C)(=O)=O)c%10)nccc9[nH]8)c8cc(-c9cncc(CN%10CCC(F)(F)C%10)c9)ccc87)c6)nccc5[nH]4)c3c2)c1.
What is the InChIKey of N-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
The InChIKey is GAJDGUPTCHLXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H59F4N17O3S/c1-36(2)17-55(86)75-48-24-44(31-70-32-48)39-5-7-51-49(25-39)58(81-80-51)62-76-52-9-13-73-57(61(52)78-62)42-22-46(66)27-47(23-42)71-14-16-83(3)35-85-54-8-6-40(43-19-38(28-69-30-43)33-84-15-11-64(67,68)34-84)26-50(54)59(82-85)63-77-53-10-12-72-56(60(53)79-63)41-18-37(20-45(65)21-41)29-74-89(4,87)88/h5-10,12-13,18-28,30-32,36,71,74H,11,14-17,29,33-35H2,1-4H3,(H,75,86)(H,76,78)(H,77,79)(H,80,81).
What are the key properties of N-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide?
N-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 1222.35 g/mol, XLogP of 11.40, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 162575078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).