N-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-[2-[(3S)-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]-2H-quinolin-6-yl]-3-pyridinyl]cyclohexanecarboxamide

C67H61F3N14O2S — CID 145308616

IUPACN-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-[2-[(3S)-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]-2H-quinolin-6-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCC(=O)c1ccc(-c2cncc3[nH]c(C4=CCN(N(C)CCNc5cc(F)cc(-c6cncc7[nH]c(C8=N[C@@H](C)c9ccc(-c%10cncc(CN%11CCC(F)(F)C%11)c%10)cc98)nc67)c5)c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc54)nc23)s1
InChIInChI=1S/C67H61F3N14O2S/c1-38-50-11-9-42(45-21-40(28-71-29-45)36-83-19-16-67(69,70)37-83)26-53(50)63(76-38)65-79-56-34-73-32-54(61(56)81-65)44-22-47(68)27-48(23-44)75-17-20-82(3)84-18-15-51(64-78-57-35-74-33-55(62(57)80-64)60-14-13-59(87-60)39(2)85)52-25-43(10-12-58(52)84)46-24-49(31-72-30-46)77-66(86)41-7-5-4-6-8-41/h9-15,21-35,38,41,75H,4-8,16-20,36-37H2,1-3H3,(H,77,86)(H,78,80)(H,79,81)/t38-/m0/s1
InChIKeyNHGXUSPPMAENQO-LHEWISCISA-N
MW1183.38 g/mol
LogP13.57
Rot. Bonds16

About N-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-[2-[(3S)-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]-2H-quinolin-6-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-[2-[(3S)-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]-2H-quinolin-6-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 145308616) has the molecular formula C67H61F3N14O2S and a molecular weight of 1183.38 g/mol. Its IUPAC name is N-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-[2-[(3S)-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]-2H-quinolin-6-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-[2-[(3S)-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]-2H-quinolin-6-yl]-3-pyridinyl]cyclohexanecarboxamide
PubChem CID145308616
Molecular FormulaC67H61F3N14O2S
Molecular Weight1183.38 g/mol
Exact Mass1182.48
IUPAC NameN-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-[2-[(3S)-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]-2H-quinolin-6-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCC(=O)c1ccc(-c2cncc3[nH]c(C4=CCN(N(C)CCNc5cc(F)cc(-c6cncc7[nH]c(C8=N[C@@H](C)c9ccc(-c%10cncc(CN%11CCC(F)(F)C%11)c%10)cc98)nc67)c5)c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc54)nc23)s1
InChIInChI=1S/C67H61F3N14O2S/c1-38-50-11-9-42(45-21-40(28-71-29-45)36-83-19-16-67(69,70)37-83)26-53(50)63(76-38)65-79-56-34-73-32-54(61(56)81-65)44-22-47(68)27-48(23-44)75-17-20-82(3)84-18-15-51(64-78-57-35-74-33-55(62(57)80-64)60-14-13-59(87-60)39(2)85)52-25-43(10-12-58(52)84)46-24-49(31-72-30-46)77-66(86)41-7-5-4-6-8-41/h9-15,21-35,38,41,75H,4-8,16-20,36-37H2,1-3H3,(H,77,86)(H,78,80)(H,79,81)/t38-/m0/s1
InChIKeyNHGXUSPPMAENQO-LHEWISCISA-N
XLogP13.57
TPSA189.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.38
LogP ≤ 513.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze N-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-[2-[(3S)-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]-2H-quinolin-6-yl]-3-pyridinyl]cyclohexanecarboxamide with MolForge

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Related Compounds

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
CID 138961967
N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 138961969
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[methyl-(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 87364685
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanylpyrrolo[2,3-b]pyridin-1-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 87364686
3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 87616950
1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone
CID 136273117
1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
CID 136935491
N-[5-[7-fluoro-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 136935833
N-[5-[7-fluoro-3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 136935859
N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]propanamide
CID 136935872
N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 136935878
N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 136935881

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-[2-[(3S)-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]-2H-quinolin-6-yl]-3-pyridinyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-[2-[(3S)-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]-2H-quinolin-6-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 145308616) is N-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-[2-[(3S)-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]-2H-quinolin-6-yl]-3-pyridinyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-[2-[(3S)-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]-2H-quinolin-6-yl]-3-pyridinyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-[2-[(3S)-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]-2H-quinolin-6-yl]-3-pyridinyl]cyclohexanecarboxamide is CC(=O)c1ccc(-c2cncc3[nH]c(C4=CCN(N(C)CCNc5cc(F)cc(-c6cncc7[nH]c(C8=N[C@@H](C)c9ccc(-c%10cncc(CN%11CCC(F)(F)C%11)c%10)cc98)nc67)c5)c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc54)nc23)s1.
What is the InChIKey of N-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-[2-[(3S)-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]-2H-quinolin-6-yl]-3-pyridinyl]cyclohexanecarboxamide?
The InChIKey is NHGXUSPPMAENQO-LHEWISCISA-N. The full InChI is InChI=1S/C67H61F3N14O2S/c1-38-50-11-9-42(45-21-40(28-71-29-45)36-83-19-16-67(69,70)37-83)26-53(50)63(76-38)65-79-56-34-73-32-54(61(56)81-65)44-22-47(68)27-48(23-44)75-17-20-82(3)84-18-15-51(64-78-57-35-74-33-55(62(57)80-64)60-14-13-59(87-60)39(2)85)52-25-43(10-12-58(52)84)46-24-49(31-72-30-46)77-66(86)41-7-5-4-6-8-41/h9-15,21-35,38,41,75H,4-8,16-20,36-37H2,1-3H3,(H,77,86)(H,78,80)(H,79,81)/t38-/m0/s1.
What are the key properties of N-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-[2-[(3S)-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]-2H-quinolin-6-yl]-3-pyridinyl]cyclohexanecarboxamide?
N-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-[2-[(3S)-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]-2H-quinolin-6-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 1183.38 g/mol, XLogP of 13.57, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[2-[3-[2-[(3S)-6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-3H-isoindol-1-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]-2H-quinolin-6-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 145308616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).