tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate;N-(piperidin-4-ylmethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide

C51H60F6N10O6 — CID 158658297

IUPACtert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate;N-(piperidin-4-ylmethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)CCc2nc3cccnc3n2Cc2ccc(OC(F)(F)F)cc2)CC1.O=C(CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)NCC1CCNCC1
InChIInChI=1S/C28H34F3N5O4.C23H26F3N5O2/c1-27(2,3)40-26(38)35-15-12-19(13-16-35)17-33-24(37)11-10-23-34-22-5-4-14-32-25(22)36(23)18-20-6-8-21(9-7-20)39-28(29,30)31;24-23(25,26)33-18-5-3-17(4-6-18)15-31-20(30-19-2-1-11-28-22(19)31)7-8-21(32)29-14-16-9-12-27-13-10-16/h4-9,14,19H,10-13,15-18H2,1-3H3,(H,33,37);1-6,11,16,27H,7-10,12-15H2,(H,29,32)
InChIKeyICKVKEUWMKTQMP-UHFFFAOYSA-N
MW1023.09 g/mol
LogP8.50
Rot. Bonds16

About tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate;N-(piperidin-4-ylmethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide

tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate;N-(piperidin-4-ylmethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide (PubChem CID 158658297) has the molecular formula C51H60F6N10O6 and a molecular weight of 1023.09 g/mol. Its IUPAC name is tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate;N-(piperidin-4-ylmethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide.

Molecular Properties

Compound Nametert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate;N-(piperidin-4-ylmethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
PubChem CID158658297
Molecular FormulaC51H60F6N10O6
Molecular Weight1023.09 g/mol
Exact Mass1022.46
IUPAC Nametert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate;N-(piperidin-4-ylmethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)CCc2nc3cccnc3n2Cc2ccc(OC(F)(F)F)cc2)CC1.O=C(CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)NCC1CCNCC1
InChIInChI=1S/C28H34F3N5O4.C23H26F3N5O2/c1-27(2,3)40-26(38)35-15-12-19(13-16-35)17-33-24(37)11-10-23-34-22-5-4-14-32-25(22)36(23)18-20-6-8-21(9-7-20)39-28(29,30)31;24-23(25,26)33-18-5-3-17(4-6-18)15-31-20(30-19-2-1-11-28-22(19)31)7-8-21(32)29-14-16-9-12-27-13-10-16/h4-9,14,19H,10-13,15-18H2,1-3H3,(H,33,37);1-6,11,16,27H,7-10,12-15H2,(H,29,32)
InChIKeyICKVKEUWMKTQMP-UHFFFAOYSA-N
XLogP8.50
TPSA179.65 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.09
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate;N-(piperidin-4-ylmethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide with MolForge

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Related Compounds

Cambritaxestat
CID 122199235
8-[2-Methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one
CID 90654471
3-{3-Benzyl-3H-imidazo[4,5-B]pyridin-2-YL}-N-[(4-methoxyphenyl)methyl]propanamide
CID 16009052
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445575
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide
CID 122445590
3-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 122445670
1-[2-(4-Imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
CID 118596911
N-(4-Ethylphenyl)-3-{3-[(4-methoxyphenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}propanamide
CID 9550265
N-butyl-3-[3-[(4-methoxyphenyl)methyl]-2-imidazo[4,5-b]pyridinyl]propanamide
CID 9550384
3-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(4-methylphenyl)propanamide
CID 9551242
N-(3-Methoxyphenyl)-3-{3-[(4-methoxyphenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}propanamide
CID 16009002
N-({3-Benzyl-3H-imidazo[4,5-B]pyridin-2-YL}methyl)-3-(4-methoxyphenyl)propanamide
CID 16031293

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate;N-(piperidin-4-ylmethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?
The IUPAC name of tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate;N-(piperidin-4-ylmethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide (CID 158658297) is tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate;N-(piperidin-4-ylmethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide.
What is the SMILES notation for tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate;N-(piperidin-4-ylmethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?
The canonical SMILES for tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate;N-(piperidin-4-ylmethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide is CC(C)(C)OC(=O)N1CCC(CNC(=O)CCc2nc3cccnc3n2Cc2ccc(OC(F)(F)F)cc2)CC1.O=C(CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)NCC1CCNCC1.
What is the InChIKey of tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate;N-(piperidin-4-ylmethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?
The InChIKey is ICKVKEUWMKTQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O4.C23H26F3N5O2/c1-27(2,3)40-26(38)35-15-12-19(13-16-35)17-33-24(37)11-10-23-34-22-5-4-14-32-25(22)36(23)18-20-6-8-21(9-7-20)39-28(29,30)31;24-23(25,26)33-18-5-3-17(4-6-18)15-31-20(30-19-2-1-11-28-22(19)31)7-8-21(32)29-14-16-9-12-27-13-10-16/h4-9,14,19H,10-13,15-18H2,1-3H3,(H,33,37);1-6,11,16,27H,7-10,12-15H2,(H,29,32).
What are the key properties of tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate;N-(piperidin-4-ylmethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?
tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate;N-(piperidin-4-ylmethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide has a molecular weight of 1023.09 g/mol, XLogP of 8.50, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]methyl]piperidine-1-carboxylate;N-(piperidin-4-ylmethyl)-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide is sourced from PubChem (CID 158658297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).