tert-butyl 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate

C37H50FN7O5 — CID 66728850

IUPACtert-butyl 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C37H50FN7O5/c1-25-24-43(36(48)50-37(2,3)4)18-19-44(25)34(47)27-10-14-29(15-11-27)45-31-22-32(49-21-20-42-16-6-5-7-17-42)39-23-30(31)40-35(45)41-33(46)26-8-12-28(38)13-9-26/h8-9,12-13,22-23,25,27,29H,5-7,10-11,14-21,24H2,1-4H3,(H,40,41,46)
InChIKeyMWZUKRLMKZAOMS-UHFFFAOYSA-N
MW691.85 g/mol
LogP5.89
Rot. Bonds8

About tert-butyl 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate (PubChem CID 66728850) has the molecular formula C37H50FN7O5 and a molecular weight of 691.85 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate
PubChem CID66728850
Molecular FormulaC37H50FN7O5
Molecular Weight691.85 g/mol
Exact Mass691.39
IUPAC Nametert-butyl 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C37H50FN7O5/c1-25-24-43(36(48)50-37(2,3)4)18-19-44(25)34(47)27-10-14-29(15-11-27)45-31-22-32(49-21-20-42-16-6-5-7-17-42)39-23-30(31)40-35(45)41-33(46)26-8-12-28(38)13-9-26/h8-9,12-13,22-23,25,27,29H,5-7,10-11,14-21,24H2,1-4H3,(H,40,41,46)
InChIKeyMWZUKRLMKZAOMS-UHFFFAOYSA-N
XLogP5.89
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.85
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[4-[2-[(3-fluorobenzoyl)amino]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66729031
4-fluoro-N-[6-(3-morpholin-4-ylpropoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
CID 66728817
N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-3-(trifluoromethyl)benzamide
CID 56652403
3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]benzamide
CID 56652402
4-[2-amino-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 66728584
N-[6-[(4-tert-butylpiperidin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-4-fluorobenzamide
CID 158170449
N-[1-[4-(3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-2-yl]-4-fluorobenzamide;dihydrochloride
CID 66729131
4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(methoxycarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 56650357
4-[2-[(4-fluorobenzoyl)amino]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid
CID 66728738
tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate
CID 66728670
tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate
CID 124891577
4-fluoro-N-[6-(methoxymethyl)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 56650026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate (CID 66728850) is tert-butyl 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OCCN4CCCCC4)cc32)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is MWZUKRLMKZAOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50FN7O5/c1-25-24-43(36(48)50-37(2,3)4)18-19-44(25)34(47)27-10-14-29(15-11-27)45-31-22-32(49-21-20-42-16-6-5-7-17-42)39-23-30(31)40-35(45)41-33(46)26-8-12-28(38)13-9-26/h8-9,12-13,22-23,25,27,29H,5-7,10-11,14-21,24H2,1-4H3,(H,40,41,46).
What are the key properties of tert-butyl 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 691.85 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[(4-fluorobenzoyl)amino]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexanecarbonyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 66728850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).