N-[2-[(1S,4S)-3-[(2R,5R)-5-[6-[5-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]indazol-6-yl]-2,5-dihydroxyhexan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-4-[[(2R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C125H136F9N27O14 — CID 167156446

About N-[2-[(1S,4S)-3-[(2R,5R)-5-[6-[5-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]indazol-6-yl]-2,5-dihydroxyhexan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-4-[[(2R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[(1S,4S)-3-[(2R,5R)-5-[6-[5-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]indazol-6-yl]-2,5-dihydroxyhexan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-4-[[(2R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 167156446) has the molecular formula C125H136F9N27O14 and a molecular weight of 2411.62 g/mol. Its IUPAC name is N-[2-[(1S,4S)-3-[(2R,5R)-5-[6-[5-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]indazol-6-yl]-2,5-dihydroxyhexan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-4-[[(2R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(1S,4S)-3-[(2R,5R)-5-[6-[5-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]indazol-6-yl]-2,5-dihydroxyhexan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-4-[[(2R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 167156446
• Molecular Formula: C125H136F9N27O14
• Molecular Weight: 2411.62 g/mol
• Exact Mass: 2410.06
• IUPAC Name: N-[2-[(1S,4S)-3-[(2R,5R)-5-[6-[5-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]indazol-6-yl]-2,5-dihydroxyhexan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-4-[[(2R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: C[C@@H]1CN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CCN1C[C@H]1CC[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1C1C[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(O)CCC(C)(O)c4cc5nn(C6CCC(CN7CCN(c8cccc9c(N%10CCC(=O)NC%10=O)cncc89)CC7)CC6)cc5cc4NC(O)c4cccc(C(F)(F)F)n4)cc3n2)CC[C@H]1CN1C[C@@H]2C[C@H]1CN2c1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O
• InChI: InChI=1S/C125H136F9N27O14/c1-68-59-153(97-19-12-21-99-110(97)148(6)118(171)160(99)101-34-36-107(162)142-115(101)168)47-46-152(68)61-70-28-32-76(158-64-72-48-93(84(120(2,3)173)54-90(72)146-158)139-112(165)87-15-9-23-104(136-87)123(126,127)128)52-81(70)82-53-77(33-29-71(82)62-154-66-79-51-78(154)67-156(79)98-20-13-22-100-111(98)149(7)119(172)161(100)102-35-37-108(163)143-116(102)169)159-65-74-50-95(141-114(167)89-17-11-25-106(138-89)125(132,133)134)86(56-92(74)147-159)122(5,175)40-39-121(4,174)85-55-91-73(49-94(85)140-113(166)88-16-10-24-105(137-88)124(129,130)131)63-157(145-91)75-30-26-69(27-31-75)60-150-42-44-151(45-43-150)96-18-8-14-80-83(96)57-135-58-103(80)155-41-38-109(164)144-117(155)170/h8-25,48-50,54-58,63-65,68-71,75-79,81-82,101-102,113,140,166,173-175H,26-47,51-53,59-62,66-67H2,1-7H3,(H,139,165)(H,141,167)(H,142,162,168)(H,143,163,169)(H,144,164,170)/t68-,69?,70-,71+,75?,76+,77-,78+,79+,81?,82?,101?,102?,113?,121?,122?/m1/s1
• InChIKey: VMZRUGDSKPQPSR-PMRUCUAGSA-N
• XLogP: 16.31
• TPSA: 471.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 29
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2411.62
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,4S)-3-[(2R,5R)-5-[6-[5-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]indazol-6-yl]-2,5-dihydroxyhexan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-4-[[(2R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[(1S,4S)-3-[(2R,5R)-5-[6-[5-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]indazol-6-yl]-2,5-dihydroxyhexan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-4-[[(2R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 167156446) is N-[2-[(1S,4S)-3-[(2R,5R)-5-[6-[5-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]indazol-6-yl]-2,5-dihydroxyhexan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-4-[[(2R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[(1S,4S)-3-[(2R,5R)-5-[6-[5-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]indazol-6-yl]-2,5-dihydroxyhexan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-4-[[(2R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[(1S,4S)-3-[(2R,5R)-5-[6-[5-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]indazol-6-yl]-2,5-dihydroxyhexan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-4-[[(2R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is C[C@@H]1CN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CCN1C[C@H]1CC[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1C1C[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(O)CCC(C)(O)c4cc5nn(C6CCC(CN7CCN(c8cccc9c(N%10CCC(=O)NC%10=O)cncc89)CC7)CC6)cc5cc4NC(O)c4cccc(C(F)(F)F)n4)cc3n2)CC[C@H]1CN1C[C@@H]2C[C@H]1CN2c1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O.

What is the InChIKey of N-[2-[(1S,4S)-3-[(2R,5R)-5-[6-[5-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]indazol-6-yl]-2,5-dihydroxyhexan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-4-[[(2R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is VMZRUGDSKPQPSR-PMRUCUAGSA-N. The full InChI is InChI=1S/C125H136F9N27O14/c1-68-59-153(97-19-12-21-99-110(97)148(6)118(171)160(99)101-34-36-107(162)142-115(101)168)47-46-152(68)61-70-28-32-76(158-64-72-48-93(84(120(2,3)173)54-90(72)146-158)139-112(165)87-15-9-23-104(136-87)123(126,127)128)52-81(70)82-53-77(33-29-71(82)62-154-66-79-51-78(154)67-156(79)98-20-13-22-100-111(98)149(7)119(172)161(100)102-35-37-108(163)143-116(102)169)159-65-74-50-95(141-114(167)89-17-11-25-106(138-89)125(132,133)134)86(56-92(74)147-159)122(5,175)40-39-121(4,174)85-55-91-73(49-94(85)140-113(166)88-16-10-24-105(137-88)124(129,130)131)63-157(145-91)75-30-26-69(27-31-75)60-150-42-44-151(45-43-150)96-18-8-14-80-83(96)57-135-58-103(80)155-41-38-109(164)144-117(155)170/h8-25,48-50,54-58,63-65,68-71,75-79,81-82,101-102,113,140,166,173-175H,26-47,51-53,59-62,66-67H2,1-7H3,(H,139,165)(H,141,167)(H,142,162,168)(H,143,163,169)(H,144,164,170)/t68-,69?,70-,71+,75?,76+,77-,78+,79+,81?,82?,101?,102?,113?,121?,122?/m1/s1.

What are the key properties of N-[2-[(1S,4S)-3-[(2R,5R)-5-[6-[5-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]indazol-6-yl]-2,5-dihydroxyhexan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-4-[[(2R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[(1S,4S)-3-[(2R,5R)-5-[6-[5-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]indazol-6-yl]-2,5-dihydroxyhexan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-4-[[(2R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 2411.62 g/mol, XLogP of 16.31, 29 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S,4S)-3-[(2R,5R)-5-[6-[5-[2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-5-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]indazol-6-yl]-2,5-dihydroxyhexan-2-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]-2-[[(1S,4S)-5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]cyclohexyl]-4-[[(2R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167156446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).