N-[5-[3-[7-[[[[[5-[3-[7-[3-[[5-[(E,3Z)-1-amino-3-[4-[4-(2-fluorophenyl)-4,5-dihydro-1H-benzimidazol-2-yl]-2H-oxadiazol-5-ylidene]prop-1-en-2-yl]-3-pyridinyl]amino]-3-hydroxypropyl]-4-(3-fluorophenyl)-3a,7a-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]amino]-hydroxymethyl]-methylamino]methyl]-4-(3-fluorocyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide

C83H81F3N24O4 — CID 152803839

About N-[5-[3-[7-[[[[[5-[3-[7-[3-[[5-[(E,3Z)-1-amino-3-[4-[4-(2-fluorophenyl)-4,5-dihydro-1H-benzimidazol-2-yl]-2H-oxadiazol-5-ylidene]prop-1-en-2-yl]-3-pyridinyl]amino]-3-hydroxypropyl]-4-(3-fluorophenyl)-3a,7a-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]amino]-hydroxymethyl]-methylamino]methyl]-4-(3-fluorocyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide

N-[5-[3-[7-[[[[[5-[3-[7-[3-[[5-[(E,3Z)-1-amino-3-[4-[4-(2-fluorophenyl)-4,5-dihydro-1H-benzimidazol-2-yl]-2H-oxadiazol-5-ylidene]prop-1-en-2-yl]-3-pyridinyl]amino]-3-hydroxypropyl]-4-(3-fluorophenyl)-3a,7a-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]amino]-hydroxymethyl]-methylamino]methyl]-4-(3-fluorocyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide (PubChem CID 152803839) has the molecular formula C83H81F3N24O4 and a molecular weight of 1535.72 g/mol. Its IUPAC name is N-[5-[3-[7-[[[[[5-[3-[7-[3-[[5-[(E,3Z)-1-amino-3-[4-[4-(2-fluorophenyl)-4,5-dihydro-1H-benzimidazol-2-yl]-2H-oxadiazol-5-ylidene]prop-1-en-2-yl]-3-pyridinyl]amino]-3-hydroxypropyl]-4-(3-fluorophenyl)-3a,7a-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]amino]-hydroxymethyl]-methylamino]methyl]-4-(3-fluorocyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[7-[[[[[5-[3-[7-[3-[[5-[(E,3Z)-1-amino-3-[4-[4-(2-fluorophenyl)-4,5-dihydro-1H-benzimidazol-2-yl]-2H-oxadiazol-5-ylidene]prop-1-en-2-yl]-3-pyridinyl]amino]-3-hydroxypropyl]-4-(3-fluorophenyl)-3a,7a-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]amino]-hydroxymethyl]-methylamino]methyl]-4-(3-fluorocyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide
• PubChem CID: 152803839
• Molecular Formula: C83H81F3N24O4
• Molecular Weight: 1535.72 g/mol
• Exact Mass: 1534.68
• IUPAC Name: N-[5-[3-[7-[[[[[5-[3-[7-[3-[[5-[(E,3Z)-1-amino-3-[4-[4-(2-fluorophenyl)-4,5-dihydro-1H-benzimidazol-2-yl]-2H-oxadiazol-5-ylidene]prop-1-en-2-yl]-3-pyridinyl]amino]-3-hydroxypropyl]-4-(3-fluorophenyl)-3a,7a-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]amino]-hydroxymethyl]-methylamino]methyl]-4-(3-fluorocyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide
• SMILES: CN1CCN(C(=O)Nc2cncc(C3=CNC4NNC(c5nc6c(C7=CC(F)CC=C7)ccc(CN(C)C(O)Nc7cncc(-c8cnc9[nH]nc(C%10=NC%11C(c%12cccc(F)c%12)=CC=C(CCC(O)Nc%12cncc(C(/C=C%13\ONN=C%13c%13nc%14c([nH]%13)C=CCC%14c%13ccccc%13F)=C/N)c%12)C%11N%10)c9c8)c7)c6[nH]5)C4C3)c2)CC1
• InChI: InChI=1S/C83H81F3N24O4/c1-108-22-24-110(25-23-108)83(113)95-58-30-51(37-90-42-58)53-32-64-75(103-106-78(64)92-39-53)80-98-70-47(17-20-60(73(70)101-80)46-9-6-11-55(85)27-46)43-109(2)82(112)94-57-29-50(36-89-41-57)52-31-63-74(102-105-77(63)91-38-52)79-97-69-44(16-19-59(72(69)100-79)45-8-5-10-54(84)26-45)18-21-68(111)93-56-28-49(35-88-40-56)48(34-87)33-67-76(104-107-114-67)81-96-66-15-7-13-62(71(66)99-81)61-12-3-4-14-65(61)86/h3-10,12,14-17,19-20,26-31,33-42,55,62,64,68-69,72,75,78,82,92-94,103,106-107,111-112H,11,13,18,21-25,32,43,87H2,1-2H3,(H,95,113)(H,96,99)(H,97,100)(H,98,101)(H,91,102,105)/b48-34+,67-33-
• InChIKey: SOXICBMIOMIUNE-HUNKULOESA-N
• XLogP: 10.09
• TPSA: 361.06 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1535.72
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[7-[[[[[5-[3-[7-[3-[[5-[(E,3Z)-1-amino-3-[4-[4-(2-fluorophenyl)-4,5-dihydro-1H-benzimidazol-2-yl]-2H-oxadiazol-5-ylidene]prop-1-en-2-yl]-3-pyridinyl]amino]-3-hydroxypropyl]-4-(3-fluorophenyl)-3a,7a-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]amino]-hydroxymethyl]-methylamino]methyl]-4-(3-fluorocyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide?

The IUPAC name of N-[5-[3-[7-[[[[[5-[3-[7-[3-[[5-[(E,3Z)-1-amino-3-[4-[4-(2-fluorophenyl)-4,5-dihydro-1H-benzimidazol-2-yl]-2H-oxadiazol-5-ylidene]prop-1-en-2-yl]-3-pyridinyl]amino]-3-hydroxypropyl]-4-(3-fluorophenyl)-3a,7a-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]amino]-hydroxymethyl]-methylamino]methyl]-4-(3-fluorocyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide (CID 152803839) is N-[5-[3-[7-[[[[[5-[3-[7-[3-[[5-[(E,3Z)-1-amino-3-[4-[4-(2-fluorophenyl)-4,5-dihydro-1H-benzimidazol-2-yl]-2H-oxadiazol-5-ylidene]prop-1-en-2-yl]-3-pyridinyl]amino]-3-hydroxypropyl]-4-(3-fluorophenyl)-3a,7a-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]amino]-hydroxymethyl]-methylamino]methyl]-4-(3-fluorocyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide.

What is the SMILES notation for N-[5-[3-[7-[[[[[5-[3-[7-[3-[[5-[(E,3Z)-1-amino-3-[4-[4-(2-fluorophenyl)-4,5-dihydro-1H-benzimidazol-2-yl]-2H-oxadiazol-5-ylidene]prop-1-en-2-yl]-3-pyridinyl]amino]-3-hydroxypropyl]-4-(3-fluorophenyl)-3a,7a-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]amino]-hydroxymethyl]-methylamino]methyl]-4-(3-fluorocyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide?

The canonical SMILES for N-[5-[3-[7-[[[[[5-[3-[7-[3-[[5-[(E,3Z)-1-amino-3-[4-[4-(2-fluorophenyl)-4,5-dihydro-1H-benzimidazol-2-yl]-2H-oxadiazol-5-ylidene]prop-1-en-2-yl]-3-pyridinyl]amino]-3-hydroxypropyl]-4-(3-fluorophenyl)-3a,7a-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]amino]-hydroxymethyl]-methylamino]methyl]-4-(3-fluorocyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)Nc2cncc(C3=CNC4NNC(c5nc6c(C7=CC(F)CC=C7)ccc(CN(C)C(O)Nc7cncc(-c8cnc9[nH]nc(C%10=NC%11C(c%12cccc(F)c%12)=CC=C(CCC(O)Nc%12cncc(C(/C=C%13\ONN=C%13c%13nc%14c([nH]%13)C=CCC%14c%13ccccc%13F)=C/N)c%12)C%11N%10)c9c8)c7)c6[nH]5)C4C3)c2)CC1.

What is the InChIKey of N-[5-[3-[7-[[[[[5-[3-[7-[3-[[5-[(E,3Z)-1-amino-3-[4-[4-(2-fluorophenyl)-4,5-dihydro-1H-benzimidazol-2-yl]-2H-oxadiazol-5-ylidene]prop-1-en-2-yl]-3-pyridinyl]amino]-3-hydroxypropyl]-4-(3-fluorophenyl)-3a,7a-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]amino]-hydroxymethyl]-methylamino]methyl]-4-(3-fluorocyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide?

The InChIKey is SOXICBMIOMIUNE-HUNKULOESA-N. The full InChI is InChI=1S/C83H81F3N24O4/c1-108-22-24-110(25-23-108)83(113)95-58-30-51(37-90-42-58)53-32-64-75(103-106-78(64)92-39-53)80-98-70-47(17-20-60(73(70)101-80)46-9-6-11-55(85)27-46)43-109(2)82(112)94-57-29-50(36-89-41-57)52-31-63-74(102-105-77(63)91-38-52)79-97-69-44(16-19-59(72(69)100-79)45-8-5-10-54(84)26-45)18-21-68(111)93-56-28-49(35-88-40-56)48(34-87)33-67-76(104-107-114-67)81-96-66-15-7-13-62(71(66)99-81)61-12-3-4-14-65(61)86/h3-10,12,14-17,19-20,26-31,33-42,55,62,64,68-69,72,75,78,82,92-94,103,106-107,111-112H,11,13,18,21-25,32,43,87H2,1-2H3,(H,95,113)(H,96,99)(H,97,100)(H,98,101)(H,91,102,105)/b48-34+,67-33-.

What are the key properties of N-[5-[3-[7-[[[[[5-[3-[7-[3-[[5-[(E,3Z)-1-amino-3-[4-[4-(2-fluorophenyl)-4,5-dihydro-1H-benzimidazol-2-yl]-2H-oxadiazol-5-ylidene]prop-1-en-2-yl]-3-pyridinyl]amino]-3-hydroxypropyl]-4-(3-fluorophenyl)-3a,7a-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]amino]-hydroxymethyl]-methylamino]methyl]-4-(3-fluorocyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide?

N-[5-[3-[7-[[[[[5-[3-[7-[3-[[5-[(E,3Z)-1-amino-3-[4-[4-(2-fluorophenyl)-4,5-dihydro-1H-benzimidazol-2-yl]-2H-oxadiazol-5-ylidene]prop-1-en-2-yl]-3-pyridinyl]amino]-3-hydroxypropyl]-4-(3-fluorophenyl)-3a,7a-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]amino]-hydroxymethyl]-methylamino]methyl]-4-(3-fluorocyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 1535.72 g/mol, XLogP of 10.09, 21 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[7-[[[[[5-[3-[7-[3-[[5-[(E,3Z)-1-amino-3-[4-[4-(2-fluorophenyl)-4,5-dihydro-1H-benzimidazol-2-yl]-2H-oxadiazol-5-ylidene]prop-1-en-2-yl]-3-pyridinyl]amino]-3-hydroxypropyl]-4-(3-fluorophenyl)-3a,7a-dihydro-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]amino]-hydroxymethyl]-methylamino]methyl]-4-(3-fluorocyclohexa-1,5-dien-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 152803839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).