3-tert-butyl-N-[[4-[2-[4-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(1-methoxyprop-2-enylamino)-3-methylphenyl]-3H-imidazo[4,5-b]pyridin-6-yl]-5-methyl-2-(prop-2-enoylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C61H58F2N14O6 — CID 171803524

IUPAC3-tert-butyl-N-[[4-[2-[4-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(1-methoxyprop-2-enylamino)-3-methylphenyl]-3H-imidazo[4,5-b]pyridin-6-yl]-5-methyl-2-(prop-2-enoylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]c(-c4cccc(C)c4NC(C=C)OC)nc3c2-c2ccc(CNC(=O)c3nc(C(C)(C)C)no3)c(F)c2)c(C)cc1-c1nc2c(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)ccnc2[nH]1
InChIInChI=1S/C61H58F2N14O6/c1-12-44(78)68-43-26-38(31(4)23-39(43)51-70-48-36(21-22-64-52(48)73-51)32-17-19-34(41(62)24-32)27-66-54(79)56-74-58(76-82-56)60(5,6)7)40-29-65-53-49(71-50(72-53)37-16-14-15-30(3)47(37)69-45(13-2)81-11)46(40)33-18-20-35(42(63)25-33)28-67-55(80)57-75-59(77-83-57)61(8,9)10/h12-26,29,45,69H,1-2,27-28H2,3-11H3,(H,66,79)(H,67,80)(H,68,78)(H,64,70,73)(H,65,71,72)
InChIKeyONVFBBPREVCXID-UHFFFAOYSA-N
MW1121.22 g/mol
LogP11.38
Rot. Bonds17

About 3-tert-butyl-N-[[4-[2-[4-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(1-methoxyprop-2-enylamino)-3-methylphenyl]-3H-imidazo[4,5-b]pyridin-6-yl]-5-methyl-2-(prop-2-enoylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[4-[2-[4-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(1-methoxyprop-2-enylamino)-3-methylphenyl]-3H-imidazo[4,5-b]pyridin-6-yl]-5-methyl-2-(prop-2-enoylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 171803524) has the molecular formula C61H58F2N14O6 and a molecular weight of 1121.22 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[4-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(1-methoxyprop-2-enylamino)-3-methylphenyl]-3H-imidazo[4,5-b]pyridin-6-yl]-5-methyl-2-(prop-2-enoylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[4-[2-[4-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(1-methoxyprop-2-enylamino)-3-methylphenyl]-3H-imidazo[4,5-b]pyridin-6-yl]-5-methyl-2-(prop-2-enoylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID171803524
Molecular FormulaC61H58F2N14O6
Molecular Weight1121.22 g/mol
Exact Mass1120.46
IUPAC Name3-tert-butyl-N-[[4-[2-[4-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(1-methoxyprop-2-enylamino)-3-methylphenyl]-3H-imidazo[4,5-b]pyridin-6-yl]-5-methyl-2-(prop-2-enoylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]c(-c4cccc(C)c4NC(C=C)OC)nc3c2-c2ccc(CNC(=O)c3nc(C(C)(C)C)no3)c(F)c2)c(C)cc1-c1nc2c(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)ccnc2[nH]1
InChIInChI=1S/C61H58F2N14O6/c1-12-44(78)68-43-26-38(31(4)23-39(43)51-70-48-36(21-22-64-52(48)73-51)32-17-19-34(41(62)24-32)27-66-54(79)56-74-58(76-82-56)60(5,6)7)40-29-65-53-49(71-50(72-53)37-16-14-15-30(3)47(37)69-45(13-2)81-11)46(40)33-18-20-35(42(63)25-33)28-67-55(80)57-75-59(77-83-57)61(8,9)10/h12-26,29,45,69H,1-2,27-28H2,3-11H3,(H,66,79)(H,67,80)(H,68,78)(H,64,70,73)(H,65,71,72)
InChIKeyONVFBBPREVCXID-UHFFFAOYSA-N
XLogP11.38
TPSA269.54 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001121.22
LogP ≤ 511.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-tert-butyl-N-[[4-[2-[4-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(1-methoxyprop-2-enylamino)-3-methylphenyl]-3H-imidazo[4,5-b]pyridin-6-yl]-5-methyl-2-(prop-2-enoylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[4-[2-[4-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(1-methoxyprop-2-enylamino)-3-methylphenyl]-3H-imidazo[4,5-b]pyridin-6-yl]-5-methyl-2-(prop-2-enoylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[4-[2-[4-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(1-methoxyprop-2-enylamino)-3-methylphenyl]-3H-imidazo[4,5-b]pyridin-6-yl]-5-methyl-2-(prop-2-enoylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 171803524) is 3-tert-butyl-N-[[4-[2-[4-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(1-methoxyprop-2-enylamino)-3-methylphenyl]-3H-imidazo[4,5-b]pyridin-6-yl]-5-methyl-2-(prop-2-enoylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[4-[2-[4-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(1-methoxyprop-2-enylamino)-3-methylphenyl]-3H-imidazo[4,5-b]pyridin-6-yl]-5-methyl-2-(prop-2-enoylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[4-[2-[4-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(1-methoxyprop-2-enylamino)-3-methylphenyl]-3H-imidazo[4,5-b]pyridin-6-yl]-5-methyl-2-(prop-2-enoylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is C=CC(=O)Nc1cc(-c2cnc3[nH]c(-c4cccc(C)c4NC(C=C)OC)nc3c2-c2ccc(CNC(=O)c3nc(C(C)(C)C)no3)c(F)c2)c(C)cc1-c1nc2c(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)ccnc2[nH]1.
What is the InChIKey of 3-tert-butyl-N-[[4-[2-[4-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(1-methoxyprop-2-enylamino)-3-methylphenyl]-3H-imidazo[4,5-b]pyridin-6-yl]-5-methyl-2-(prop-2-enoylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is ONVFBBPREVCXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58F2N14O6/c1-12-44(78)68-43-26-38(31(4)23-39(43)51-70-48-36(21-22-64-52(48)73-51)32-17-19-34(41(62)24-32)27-66-54(79)56-74-58(76-82-56)60(5,6)7)40-29-65-53-49(71-50(72-53)37-16-14-15-30(3)47(37)69-45(13-2)81-11)46(40)33-18-20-35(42(63)25-33)28-67-55(80)57-75-59(77-83-57)61(8,9)10/h12-26,29,45,69H,1-2,27-28H2,3-11H3,(H,66,79)(H,67,80)(H,68,78)(H,64,70,73)(H,65,71,72).
What are the key properties of 3-tert-butyl-N-[[4-[2-[4-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(1-methoxyprop-2-enylamino)-3-methylphenyl]-3H-imidazo[4,5-b]pyridin-6-yl]-5-methyl-2-(prop-2-enoylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[[4-[2-[4-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(1-methoxyprop-2-enylamino)-3-methylphenyl]-3H-imidazo[4,5-b]pyridin-6-yl]-5-methyl-2-(prop-2-enoylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 1121.22 g/mol, XLogP of 11.38, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[4-[2-[4-[7-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-fluorophenyl]-2-[2-(1-methoxyprop-2-enylamino)-3-methylphenyl]-3H-imidazo[4,5-b]pyridin-6-yl]-5-methyl-2-(prop-2-enoylamino)phenyl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 171803524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).