5-[1-[2-[(4-tert-butylbenzoyl)amino]-2-[4-[2-[5-(dimethylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-2-methylpropan-2-yl]-N-[2-[2-[1-[[1-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]carbamoyl]azetidin-3-yl]oxy-2-methylpropyl]-1-[4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide

C86H86FN21O5 — CID 166864695

IUPAC5-[1-[2-[(4-tert-butylbenzoyl)amino]-2-[4-[2-[5-(dimethylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-2-methylpropan-2-yl]-N-[2-[2-[1-[[1-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]carbamoyl]azetidin-3-yl]oxy-2-methylpropyl]-1-[4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCN(C)c1ccc(-c2nc3c(-c4ccc(C5(NC(=O)c6ccc(C(C)(C)C)cc6)CC5CC(C)(C)c5nc(C(=O)NC6(c7ccc(-c8ccnc9[nH]c(-c%10cnn(C)c%10)nc89)cc7)CC6CC(C)(C)OC6CN(C(=O)NC7(c8ccc(-c9ccnc%10[nH]c(-c%11cnn(C)c%11)nc9%10)cc8F)CC7)C6)no5)cc4)ccnc3[nH]2)nc1
InChIInChI=1S/C86H86FN21O5/c1-81(2,3)54-19-16-50(17-20-54)77(109)101-85(55-21-12-49(13-22-55)62-29-34-90-75-68(62)96-72(99-75)66-27-25-59(43-91-66)105(8)9)39-57(85)37-82(4,5)79-100-76(104-113-79)78(110)102-86(56-23-14-48(15-24-56)61-28-33-88-73-67(61)94-70(97-73)52-41-92-106(10)44-52)40-58(86)38-83(6,7)112-60-46-108(47-60)80(111)103-84(31-32-84)64-26-18-51(36-65(64)87)63-30-35-89-74-69(63)95-71(98-74)53-42-93-107(11)45-53/h12-30,33-36,41-45,57-58,60H,31-32,37-40,46-47H2,1-11H3,(H,101,109)(H,102,110)(H,103,111)(H,88,94,97)(H,89,95,98)(H,90,96,99)
InChIKeyDOTQJRBYPWCTFN-UHFFFAOYSA-N
MW1512.77 g/mol
LogP14.18
Rot. Bonds22

About 5-[1-[2-[(4-tert-butylbenzoyl)amino]-2-[4-[2-[5-(dimethylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-2-methylpropan-2-yl]-N-[2-[2-[1-[[1-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]carbamoyl]azetidin-3-yl]oxy-2-methylpropyl]-1-[4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide

5-[1-[2-[(4-tert-butylbenzoyl)amino]-2-[4-[2-[5-(dimethylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-2-methylpropan-2-yl]-N-[2-[2-[1-[[1-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]carbamoyl]azetidin-3-yl]oxy-2-methylpropyl]-1-[4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166864695) has the molecular formula C86H86FN21O5 and a molecular weight of 1512.77 g/mol. Its IUPAC name is 5-[1-[2-[(4-tert-butylbenzoyl)amino]-2-[4-[2-[5-(dimethylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-2-methylpropan-2-yl]-N-[2-[2-[1-[[1-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]carbamoyl]azetidin-3-yl]oxy-2-methylpropyl]-1-[4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-[1-[2-[(4-tert-butylbenzoyl)amino]-2-[4-[2-[5-(dimethylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-2-methylpropan-2-yl]-N-[2-[2-[1-[[1-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]carbamoyl]azetidin-3-yl]oxy-2-methylpropyl]-1-[4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID166864695
Molecular FormulaC86H86FN21O5
Molecular Weight1512.77 g/mol
Exact Mass1511.71
IUPAC Name5-[1-[2-[(4-tert-butylbenzoyl)amino]-2-[4-[2-[5-(dimethylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-2-methylpropan-2-yl]-N-[2-[2-[1-[[1-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]carbamoyl]azetidin-3-yl]oxy-2-methylpropyl]-1-[4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCN(C)c1ccc(-c2nc3c(-c4ccc(C5(NC(=O)c6ccc(C(C)(C)C)cc6)CC5CC(C)(C)c5nc(C(=O)NC6(c7ccc(-c8ccnc9[nH]c(-c%10cnn(C)c%10)nc89)cc7)CC6CC(C)(C)OC6CN(C(=O)NC7(c8ccc(-c9ccnc%10[nH]c(-c%11cnn(C)c%11)nc9%10)cc8F)CC7)C6)no5)cc4)ccnc3[nH]2)nc1
InChIInChI=1S/C86H86FN21O5/c1-81(2,3)54-19-16-50(17-20-54)77(109)101-85(55-21-12-49(13-22-55)62-29-34-90-75-68(62)96-72(99-75)66-27-25-59(43-91-66)105(8)9)39-57(85)37-82(4,5)79-100-76(104-113-79)78(110)102-86(56-23-14-48(15-24-56)61-28-33-88-73-67(61)94-70(97-73)52-41-92-106(10)44-52)40-58(86)38-83(6,7)112-60-46-108(47-60)80(111)103-84(31-32-84)64-26-18-51(36-65(64)87)63-30-35-89-74-69(63)95-71(98-74)53-42-93-107(11)45-53/h12-30,33-36,41-45,57-58,60H,31-32,37-40,46-47H2,1-11H3,(H,101,109)(H,102,110)(H,103,111)(H,88,94,97)(H,89,95,98)(H,90,96,99)
InChIKeyDOTQJRBYPWCTFN-UHFFFAOYSA-N
XLogP14.18
TPSA315.17 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001512.77
LogP ≤ 514.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 5-[1-[2-[(4-tert-butylbenzoyl)amino]-2-[4-[2-[5-(dimethylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-2-methylpropan-2-yl]-N-[2-[2-[1-[[1-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]carbamoyl]azetidin-3-yl]oxy-2-methylpropyl]-1-[4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[(4-tert-butylbenzoyl)amino]-2-[4-[2-[5-(dimethylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-2-methylpropan-2-yl]-N-[2-[2-[1-[[1-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]carbamoyl]azetidin-3-yl]oxy-2-methylpropyl]-1-[4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-[1-[2-[(4-tert-butylbenzoyl)amino]-2-[4-[2-[5-(dimethylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-2-methylpropan-2-yl]-N-[2-[2-[1-[[1-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]carbamoyl]azetidin-3-yl]oxy-2-methylpropyl]-1-[4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide (CID 166864695) is 5-[1-[2-[(4-tert-butylbenzoyl)amino]-2-[4-[2-[5-(dimethylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-2-methylpropan-2-yl]-N-[2-[2-[1-[[1-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]carbamoyl]azetidin-3-yl]oxy-2-methylpropyl]-1-[4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-[1-[2-[(4-tert-butylbenzoyl)amino]-2-[4-[2-[5-(dimethylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-2-methylpropan-2-yl]-N-[2-[2-[1-[[1-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]carbamoyl]azetidin-3-yl]oxy-2-methylpropyl]-1-[4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-[1-[2-[(4-tert-butylbenzoyl)amino]-2-[4-[2-[5-(dimethylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-2-methylpropan-2-yl]-N-[2-[2-[1-[[1-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]carbamoyl]azetidin-3-yl]oxy-2-methylpropyl]-1-[4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide is CN(C)c1ccc(-c2nc3c(-c4ccc(C5(NC(=O)c6ccc(C(C)(C)C)cc6)CC5CC(C)(C)c5nc(C(=O)NC6(c7ccc(-c8ccnc9[nH]c(-c%10cnn(C)c%10)nc89)cc7)CC6CC(C)(C)OC6CN(C(=O)NC7(c8ccc(-c9ccnc%10[nH]c(-c%11cnn(C)c%11)nc9%10)cc8F)CC7)C6)no5)cc4)ccnc3[nH]2)nc1.
What is the InChIKey of 5-[1-[2-[(4-tert-butylbenzoyl)amino]-2-[4-[2-[5-(dimethylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-2-methylpropan-2-yl]-N-[2-[2-[1-[[1-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]carbamoyl]azetidin-3-yl]oxy-2-methylpropyl]-1-[4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is DOTQJRBYPWCTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H86FN21O5/c1-81(2,3)54-19-16-50(17-20-54)77(109)101-85(55-21-12-49(13-22-55)62-29-34-90-75-68(62)96-72(99-75)66-27-25-59(43-91-66)105(8)9)39-57(85)37-82(4,5)79-100-76(104-113-79)78(110)102-86(56-23-14-48(15-24-56)61-28-33-88-73-67(61)94-70(97-73)52-41-92-106(10)44-52)40-58(86)38-83(6,7)112-60-46-108(47-60)80(111)103-84(31-32-84)64-26-18-51(36-65(64)87)63-30-35-89-74-69(63)95-71(98-74)53-42-93-107(11)45-53/h12-30,33-36,41-45,57-58,60H,31-32,37-40,46-47H2,1-11H3,(H,101,109)(H,102,110)(H,103,111)(H,88,94,97)(H,89,95,98)(H,90,96,99).
What are the key properties of 5-[1-[2-[(4-tert-butylbenzoyl)amino]-2-[4-[2-[5-(dimethylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-2-methylpropan-2-yl]-N-[2-[2-[1-[[1-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]carbamoyl]azetidin-3-yl]oxy-2-methylpropyl]-1-[4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide?
5-[1-[2-[(4-tert-butylbenzoyl)amino]-2-[4-[2-[5-(dimethylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-2-methylpropan-2-yl]-N-[2-[2-[1-[[1-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]carbamoyl]azetidin-3-yl]oxy-2-methylpropyl]-1-[4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 1512.77 g/mol, XLogP of 14.18, 22 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-[(4-tert-butylbenzoyl)amino]-2-[4-[2-[5-(dimethylamino)-2-pyridinyl]-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-2-methylpropan-2-yl]-N-[2-[2-[1-[[1-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]carbamoyl]azetidin-3-yl]oxy-2-methylpropyl]-1-[4-[2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]cyclopropyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166864695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).