[4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone

C56H69F2N11O2 — CID 145470785

IUPAC[4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone
SMILESC=C(N1CCC(n2c(OCC)nc3cc(-c4cccc(-c5nc6cccnc6n5C5CCN(C(=O)C6(F)CCN(CC7CCCCC7)CC6)CC5)n4)cnc32)CC1)C1(F)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C56H69F2N11O2/c1-3-71-54-63-49-36-43(37-60-51(49)69(54)45-19-28-66(29-20-45)40(2)55(57)23-32-64(33-24-55)38-41-12-6-4-7-13-41)46-16-10-17-48(61-46)52-62-47-18-11-27-59-50(47)68(52)44-21-30-67(31-22-44)53(70)56(58)25-34-65(35-26-56)39-42-14-8-5-9-15-42/h4,6-7,10-13,16-18,27,36-37,42,44-45H,2-3,5,8-9,14-15,19-26,28-35,38-39H2,1H3
InChIKeySHLXYWHALWWMLM-UHFFFAOYSA-N
MW966.24 g/mol
LogP10.01
Rot. Bonds13

About [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone

[4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone (PubChem CID 145470785) has the molecular formula C56H69F2N11O2 and a molecular weight of 966.24 g/mol. Its IUPAC name is [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone
PubChem CID145470785
Molecular FormulaC56H69F2N11O2
Molecular Weight966.24 g/mol
Exact Mass965.56
IUPAC Name[4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone
SMILESC=C(N1CCC(n2c(OCC)nc3cc(-c4cccc(-c5nc6cccnc6n5C5CCN(C(=O)C6(F)CCN(CC7CCCCC7)CC6)CC5)n4)cnc32)CC1)C1(F)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C56H69F2N11O2/c1-3-71-54-63-49-36-43(37-60-51(49)69(54)45-19-28-66(29-20-45)40(2)55(57)23-32-64(33-24-55)38-41-12-6-4-7-13-41)46-16-10-17-48(61-46)52-62-47-18-11-27-59-50(47)68(52)44-21-30-67(31-22-44)53(70)56(58)25-34-65(35-26-56)39-42-14-8-5-9-15-42/h4,6-7,10-13,16-18,27,36-37,42,44-45H,2-3,5,8-9,14-15,19-26,28-35,38-39H2,1H3
InChIKeySHLXYWHALWWMLM-UHFFFAOYSA-N
XLogP10.01
TPSA113.57 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.24
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone with MolForge

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Related Compounds

Vevorisertib
CID 71138858
1-[(1R,5S)-6-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 146316177
ethyl 4-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]piperazine-1-carboxylate
CID 44431998
1-[(3S)-3-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]ethanone
CID 146316011
1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N,N-diethylpiperidine-4-carboxamide
CID 71138420
1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N,N-dimethylpiperidine-4-carboxamide
CID 71138427
[1-[3-[3-[4-(1-Aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 71138594
US9725449, Example 270
CID 122686547
US9725449, Example 264
CID 122686605
US9725449, Example 268
CID 122687154
US10703755, Example 393
CID 132077006
US11071730, Example 32
CID 146639974

Frequently Asked Questions

What is the IUPAC name of [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone?
The IUPAC name of [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone (CID 145470785) is [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone.
What is the SMILES notation for [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone?
The canonical SMILES for [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone is C=C(N1CCC(n2c(OCC)nc3cc(-c4cccc(-c5nc6cccnc6n5C5CCN(C(=O)C6(F)CCN(CC7CCCCC7)CC6)CC5)n4)cnc32)CC1)C1(F)CCN(Cc2ccccc2)CC1.
What is the InChIKey of [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone?
The InChIKey is SHLXYWHALWWMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H69F2N11O2/c1-3-71-54-63-49-36-43(37-60-51(49)69(54)45-19-28-66(29-20-45)40(2)55(57)23-32-64(33-24-55)38-41-12-6-4-7-13-41)46-16-10-17-48(61-46)52-62-47-18-11-27-59-50(47)68(52)44-21-30-67(31-22-44)53(70)56(58)25-34-65(35-26-56)39-42-14-8-5-9-15-42/h4,6-7,10-13,16-18,27,36-37,42,44-45H,2-3,5,8-9,14-15,19-26,28-35,38-39H2,1H3.
What are the key properties of [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone?
[4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone has a molecular weight of 966.24 g/mol, XLogP of 10.01, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[6-[3-[1-[1-(1-benzyl-4-fluoropiperidin-4-yl)ethenyl]piperidin-4-yl]-2-ethoxyimidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(cyclohexylmethyl)-4-fluoropiperidin-4-yl]methanone is sourced from PubChem (CID 145470785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).