3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-[1-[2-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[4,5-c]pyridin-6-yl]oxyethyl]piperidin-4-yl]benzamide

C62H76F3N13O6 — CID 123687599

IUPAC3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-[1-[2-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[4,5-c]pyridin-6-yl]oxyethyl]piperidin-4-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(C4CCN(CCOc5cc6c(cn5)nc(NC(=O)c5cccc(C(F)(F)F)c5)n6C5CCC(C(=O)NC(C)C)CC5)CC4)c(C#N)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C62H76F3N13O6/c1-38(2)69-56(79)41-11-16-47(17-12-41)77-52-34-55(68-36-50(52)71-60(77)73-58(81)43-9-8-10-46(32-43)62(63,64)65)84-30-28-76-25-21-40(22-26-76)49-20-15-44(31-45(49)35-66)59(82)74-61-72-51-37-67-54(83-29-27-75-23-6-5-7-24-75)33-53(51)78(61)48-18-13-42(14-19-48)57(80)70-39(3)4/h8-10,15,20,31-34,36-42,47-48H,5-7,11-14,16-19,21-30H2,1-4H3,(H,69,79)(H,70,80)(H,71,73,81)(H,72,74,82)
InChIKeyFCJPGJRKNUVKTE-UHFFFAOYSA-N
MW1156.37 g/mol
LogP10.21
Rot. Bonds19

About 3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-[1-[2-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[4,5-c]pyridin-6-yl]oxyethyl]piperidin-4-yl]benzamide

3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-[1-[2-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[4,5-c]pyridin-6-yl]oxyethyl]piperidin-4-yl]benzamide (PubChem CID 123687599) has the molecular formula C62H76F3N13O6 and a molecular weight of 1156.37 g/mol. Its IUPAC name is 3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-[1-[2-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[4,5-c]pyridin-6-yl]oxyethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-[1-[2-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[4,5-c]pyridin-6-yl]oxyethyl]piperidin-4-yl]benzamide
PubChem CID123687599
Molecular FormulaC62H76F3N13O6
Molecular Weight1156.37 g/mol
Exact Mass1155.60
IUPAC Name3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-[1-[2-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[4,5-c]pyridin-6-yl]oxyethyl]piperidin-4-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(C4CCN(CCOc5cc6c(cn5)nc(NC(=O)c5cccc(C(F)(F)F)c5)n6C5CCC(C(=O)NC(C)C)CC5)CC4)c(C#N)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C62H76F3N13O6/c1-38(2)69-56(79)41-11-16-47(17-12-41)77-52-34-55(68-36-50(52)71-60(77)73-58(81)43-9-8-10-46(32-43)62(63,64)65)84-30-28-76-25-21-40(22-26-76)49-20-15-44(31-45(49)35-66)59(82)74-61-72-51-37-67-54(83-29-27-75-23-6-5-7-24-75)33-53(51)78(61)48-18-13-42(14-19-48)57(80)70-39(3)4/h8-10,15,20,31-34,36-42,47-48H,5-7,11-14,16-19,21-30H2,1-4H3,(H,69,79)(H,70,80)(H,71,73,81)(H,72,74,82)
InChIKeyFCJPGJRKNUVKTE-UHFFFAOYSA-N
XLogP10.21
TPSA226.55 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.37
LogP ≤ 510.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-[1-[2-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[4,5-c]pyridin-6-yl]oxyethyl]piperidin-4-yl]benzamide with MolForge

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Related Compounds

4-[[4-[[4-(4-Cyano-2,6-dimethylphenoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 145980194
4-[1-[2,4-dimethyl-5-[6-(oxetan-3-yloxy)-3H-imidazo[4,5-c]pyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile
CID 70872316
n-[1-Methyl-2-(pyridin-2-yloxy)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 25144246
4-fluoro-N-[6-(2-morpholin-4-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
CID 56651369
4-fluoro-N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]benzamide
CID 56651706
3-fluoro-N-[6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
CID 56652059
N-[1-(4-carbamoylcyclohexyl)-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide
CID 56652060
(E)-N-(1-(cis-4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl)-6-(2-(4-(2-hydroxypropan-2-yl)piperidin-1-yl)ethoxy)-1H-imidazo[4,5-c]pyridin-2(3H)-ylidene)-3-fluorobenzamide
CID 56652062
N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide
CID 56652403
2-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]pyridine-4-carboxamide
CID 56652734
3-cyano-5-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
CID 56652735
tert-Butyl 2-(4-((E)-2-(4-fluorobenzoylimino)-1-(cis-4-(isopropylcarbamoyl)cyclohexyl)-2,3-dihydro-1H-imidazo[4,5-c]pyridin-6-yloxy)piperidin-1-yl)acetate
CID 56653072

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-[1-[2-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[4,5-c]pyridin-6-yl]oxyethyl]piperidin-4-yl]benzamide?
The IUPAC name of 3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-[1-[2-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[4,5-c]pyridin-6-yl]oxyethyl]piperidin-4-yl]benzamide (CID 123687599) is 3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-[1-[2-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[4,5-c]pyridin-6-yl]oxyethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-[1-[2-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[4,5-c]pyridin-6-yl]oxyethyl]piperidin-4-yl]benzamide?
The canonical SMILES for 3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-[1-[2-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[4,5-c]pyridin-6-yl]oxyethyl]piperidin-4-yl]benzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(C4CCN(CCOc5cc6c(cn5)nc(NC(=O)c5cccc(C(F)(F)F)c5)n6C5CCC(C(=O)NC(C)C)CC5)CC4)c(C#N)c3)nc3cnc(OCCN4CCCCC4)cc32)CC1.
What is the InChIKey of 3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-[1-[2-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[4,5-c]pyridin-6-yl]oxyethyl]piperidin-4-yl]benzamide?
The InChIKey is FCJPGJRKNUVKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H76F3N13O6/c1-38(2)69-56(79)41-11-16-47(17-12-41)77-52-34-55(68-36-50(52)71-60(77)73-58(81)43-9-8-10-46(32-43)62(63,64)65)84-30-28-76-25-21-40(22-26-76)49-20-15-44(31-45(49)35-66)59(82)74-61-72-51-37-67-54(83-29-27-75-23-6-5-7-24-75)33-53(51)78(61)48-18-13-42(14-19-48)57(80)70-39(3)4/h8-10,15,20,31-34,36-42,47-48H,5-7,11-14,16-19,21-30H2,1-4H3,(H,69,79)(H,70,80)(H,71,73,81)(H,72,74,82).
What are the key properties of 3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-[1-[2-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[4,5-c]pyridin-6-yl]oxyethyl]piperidin-4-yl]benzamide?
3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-[1-[2-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[4,5-c]pyridin-6-yl]oxyethyl]piperidin-4-yl]benzamide has a molecular weight of 1156.37 g/mol, XLogP of 10.21, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-[1-[2-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[4,5-c]pyridin-6-yl]oxyethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 123687599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).