3-tert-butyl-N-[[4-[2-[1-[1-[4-fluoro-2-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-5-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]anilino]-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C80H68F7N21O7 — CID 174372532

IUPAC3-tert-butyl-N-[[4-[2-[1-[1-[4-fluoro-2-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-5-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]anilino]-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2c(Cn3cc(-c4nc5c(-c6cc(F)c(CNC(=O)c7cc(F)ccc7OC)cc6NC(=O)C(C)(C)n6cc(-c7nc8c(-c9ccc(CNC(=O)c%10nc(C(C)(C)C)no%10)c(C(F)(F)F)c9)ccnc8[nH]7)cn6)ccnc5[nH]4)cn3)cnc3[nH]c(-c4cnn(C(C)C)c4)nc23)cc1F
InChIInChI=1S/C80H68F7N21O7/c1-39(2)107-37-47(33-95-107)67-100-65-62(41-11-13-43(57(83)23-41)29-91-72(109)54-25-49(81)14-16-60(54)113-8)45(31-90-71(65)103-67)35-106-36-46(32-94-106)66-99-64-52(19-21-89-70(64)101-66)53-27-58(84)44(30-92-73(110)55-26-50(82)15-17-61(55)114-9)24-59(53)97-77(112)79(6,7)108-38-48(34-96-108)68-98-63-51(18-20-88-69(63)102-68)40-10-12-42(56(22-40)80(85,86)87)28-93-74(111)75-104-76(105-115-75)78(3,4)5/h10-27,31-34,36-39H,28-30,35H2,1-9H3,(H,91,109)(H,92,110)(H,93,111)(H,97,112)(H,88,98,102)(H,89,99,101)(H,90,100,103)
InChIKeyKRIOFSOEURWOHC-UHFFFAOYSA-N
MW1568.55 g/mol
LogP14.16
Rot. Bonds23

About 3-tert-butyl-N-[[4-[2-[1-[1-[4-fluoro-2-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-5-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]anilino]-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[4-[2-[1-[1-[4-fluoro-2-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-5-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]anilino]-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 174372532) has the molecular formula C80H68F7N21O7 and a molecular weight of 1568.55 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[1-[1-[4-fluoro-2-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-5-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]anilino]-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[4-[2-[1-[1-[4-fluoro-2-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-5-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]anilino]-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID174372532
Molecular FormulaC80H68F7N21O7
Molecular Weight1568.55 g/mol
Exact Mass1567.55
IUPAC Name3-tert-butyl-N-[[4-[2-[1-[1-[4-fluoro-2-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-5-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]anilino]-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2c(Cn3cc(-c4nc5c(-c6cc(F)c(CNC(=O)c7cc(F)ccc7OC)cc6NC(=O)C(C)(C)n6cc(-c7nc8c(-c9ccc(CNC(=O)c%10nc(C(C)(C)C)no%10)c(C(F)(F)F)c9)ccnc8[nH]7)cn6)ccnc5[nH]4)cn3)cnc3[nH]c(-c4cnn(C(C)C)c4)nc23)cc1F
InChIInChI=1S/C80H68F7N21O7/c1-39(2)107-37-47(33-95-107)67-100-65-62(41-11-13-43(57(83)23-41)29-91-72(109)54-25-49(81)14-16-60(54)113-8)45(31-90-71(65)103-67)35-106-36-46(32-94-106)66-99-64-52(19-21-89-70(64)101-66)53-27-58(84)44(30-92-73(110)55-26-50(82)15-17-61(55)114-9)24-59(53)97-77(112)79(6,7)108-38-48(34-96-108)68-98-63-51(18-20-88-69(63)102-68)40-10-12-42(56(22-40)80(85,86)87)28-93-74(111)75-104-76(105-115-75)78(3,4)5/h10-27,31-34,36-39H,28-30,35H2,1-9H3,(H,91,109)(H,92,110)(H,93,111)(H,97,112)(H,88,98,102)(H,89,99,101)(H,90,100,103)
InChIKeyKRIOFSOEURWOHC-UHFFFAOYSA-N
XLogP14.16
TPSA351.95 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001568.55
LogP ≤ 514.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Analyze 3-tert-butyl-N-[[4-[2-[1-[1-[4-fluoro-2-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-5-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]anilino]-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]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-[1-[1-[4-fluoro-2-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-5-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]anilino]-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[4-[2-[1-[1-[4-fluoro-2-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-5-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]anilino]-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 174372532) is 3-tert-butyl-N-[[4-[2-[1-[1-[4-fluoro-2-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-5-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]anilino]-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[4-[2-[1-[1-[4-fluoro-2-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-5-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]anilino]-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[4-[2-[1-[1-[4-fluoro-2-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-5-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]anilino]-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2c(Cn3cc(-c4nc5c(-c6cc(F)c(CNC(=O)c7cc(F)ccc7OC)cc6NC(=O)C(C)(C)n6cc(-c7nc8c(-c9ccc(CNC(=O)c%10nc(C(C)(C)C)no%10)c(C(F)(F)F)c9)ccnc8[nH]7)cn6)ccnc5[nH]4)cn3)cnc3[nH]c(-c4cnn(C(C)C)c4)nc23)cc1F.
What is the InChIKey of 3-tert-butyl-N-[[4-[2-[1-[1-[4-fluoro-2-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-5-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]anilino]-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is KRIOFSOEURWOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H68F7N21O7/c1-39(2)107-37-47(33-95-107)67-100-65-62(41-11-13-43(57(83)23-41)29-91-72(109)54-25-49(81)14-16-60(54)113-8)45(31-90-71(65)103-67)35-106-36-46(32-94-106)66-99-64-52(19-21-89-70(64)101-66)53-27-58(84)44(30-92-73(110)55-26-50(82)15-17-61(55)114-9)24-59(53)97-77(112)79(6,7)108-38-48(34-96-108)68-98-63-51(18-20-88-69(63)102-68)40-10-12-42(56(22-40)80(85,86)87)28-93-74(111)75-104-76(105-115-75)78(3,4)5/h10-27,31-34,36-39H,28-30,35H2,1-9H3,(H,91,109)(H,92,110)(H,93,111)(H,97,112)(H,88,98,102)(H,89,99,101)(H,90,100,103).
What are the key properties of 3-tert-butyl-N-[[4-[2-[1-[1-[4-fluoro-2-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-5-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]anilino]-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[[4-[2-[1-[1-[4-fluoro-2-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-5-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]anilino]-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 1568.55 g/mol, XLogP of 14.16, 23 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[4-[2-[1-[1-[4-fluoro-2-[2-[1-[[7-[3-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-2-(1-propan-2-ylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-6-yl]methyl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-5-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]anilino]-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 174372532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).