N-[5-[1-[4-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]butyl-methylamino]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C73H70F4N12O3 — CID 137088519

IUPACN-[5-[1-[4-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]butyl-methylamino]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4nn(N(C)CCCCOc5cc(F)cc(-c6cccc7[nH]c(-c8n[nH]c9ccc(-c%10cncc(CN%11CCC(F)(F)C%11)c%10)cc89)cc67)c5)c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C73H70F4N12O3/c1-86(2)24-26-92-57-32-50(29-54(75)36-57)59-14-10-16-65-61(59)38-68(82-65)71-63-34-48(52-30-55(42-79-41-52)80-72(90)46-11-5-4-6-12-46)18-20-69(63)89(85-71)87(3)22-7-8-25-91-56-31-49(28-53(74)35-56)58-13-9-15-64-60(58)37-67(81-64)70-62-33-47(17-19-66(62)83-84-70)51-27-45(39-78-40-51)43-88-23-21-73(76,77)44-88/h9-10,13-20,27-42,46,81-82H,4-8,11-12,21-26,43-44H2,1-3H3,(H,80,90)(H,83,84)
InChIKeyUCSVUIKISYXRKV-UHFFFAOYSA-N
MW1239.44 g/mol
LogP15.67
Rot. Bonds21

About N-[5-[1-[4-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]butyl-methylamino]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[1-[4-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]butyl-methylamino]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137088519) has the molecular formula C73H70F4N12O3 and a molecular weight of 1239.44 g/mol. Its IUPAC name is N-[5-[1-[4-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]butyl-methylamino]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[1-[4-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]butyl-methylamino]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
PubChem CID137088519
Molecular FormulaC73H70F4N12O3
Molecular Weight1239.44 g/mol
Exact Mass1238.56
IUPAC NameN-[5-[1-[4-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]butyl-methylamino]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4nn(N(C)CCCCOc5cc(F)cc(-c6cccc7[nH]c(-c8n[nH]c9ccc(-c%10cncc(CN%11CCC(F)(F)C%11)c%10)cc89)cc67)c5)c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C73H70F4N12O3/c1-86(2)24-26-92-57-32-50(29-54(75)36-57)59-14-10-16-65-61(59)38-68(82-65)71-63-34-48(52-30-55(42-79-41-52)80-72(90)46-11-5-4-6-12-46)18-20-69(63)89(85-71)87(3)22-7-8-25-91-56-31-49(28-53(74)35-56)58-13-9-15-64-60(58)37-67(81-64)70-62-33-47(17-19-66(62)83-84-70)51-27-45(39-78-40-51)43-88-23-21-73(76,77)44-88/h9-10,13-20,27-42,46,81-82H,4-8,11-12,21-26,43-44H2,1-3H3,(H,80,90)(H,83,84)
InChIKeyUCSVUIKISYXRKV-UHFFFAOYSA-N
XLogP15.67
TPSA161.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.44
LogP ≤ 515.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[5-[1-[4-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]butyl-methylamino]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[4-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]butyl-methylamino]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[1-[4-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]butyl-methylamino]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137088519) is N-[5-[1-[4-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]butyl-methylamino]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[1-[4-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]butyl-methylamino]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[1-[4-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]butyl-methylamino]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4nn(N(C)CCCCOc5cc(F)cc(-c6cccc7[nH]c(-c8n[nH]c9ccc(-c%10cncc(CN%11CCC(F)(F)C%11)c%10)cc89)cc67)c5)c5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of N-[5-[1-[4-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]butyl-methylamino]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The InChIKey is UCSVUIKISYXRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H70F4N12O3/c1-86(2)24-26-92-57-32-50(29-54(75)36-57)59-14-10-16-65-61(59)38-68(82-65)71-63-34-48(52-30-55(42-79-41-52)80-72(90)46-11-5-4-6-12-46)18-20-69(63)89(85-71)87(3)22-7-8-25-91-56-31-49(28-53(74)35-56)58-13-9-15-64-60(58)37-67(81-64)70-62-33-47(17-19-66(62)83-84-70)51-27-45(39-78-40-51)43-88-23-21-73(76,77)44-88/h9-10,13-20,27-42,46,81-82H,4-8,11-12,21-26,43-44H2,1-3H3,(H,80,90)(H,83,84).
What are the key properties of N-[5-[1-[4-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]butyl-methylamino]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
N-[5-[1-[4-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]butyl-methylamino]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 1239.44 g/mol, XLogP of 15.67, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[4-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]butyl-methylamino]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137088519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).