N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C72H69F4N13O3 — CID 137103195

IUPACN-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCc1cc2[nH]nc(-c3cc4c(-c5cc(F)cc(OCCN(C)Cn6nc(-c7cc8c(-c9cc(F)cc(OCCN(C)C)c9)cccc8[nH]7)c7cc(-c8cncc(NC(=O)C9CCCCC9)c8)ncc76)c5)cccc4[nH]3)c2cc1-c1cncc(CN2CCC(F)(F)C2)c1
InChIInChI=1S/C72H69F4N13O3/c1-43-22-65-60(31-57(43)48-23-44(35-77-36-48)40-88-17-16-72(75,76)41-88)69(84-83-65)66-32-58-55(12-8-14-62(58)81-66)47-25-51(74)30-54(28-47)92-21-19-87(4)42-89-68-39-79-64(49-26-52(38-78-37-49)80-71(90)45-10-6-5-7-11-45)34-61(68)70(85-89)67-33-59-56(13-9-15-63(59)82-67)46-24-50(73)29-53(27-46)91-20-18-86(2)3/h8-9,12-15,22-39,45,81-82H,5-7,10-11,16-21,40-42H2,1-4H3,(H,80,90)(H,83,84)
InChIKeyYECRWDYJPREMTF-UHFFFAOYSA-N
MW1240.42 g/mol
LogP14.92
Rot. Bonds20

About N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137103195) has the molecular formula C72H69F4N13O3 and a molecular weight of 1240.42 g/mol. Its IUPAC name is N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
PubChem CID137103195
Molecular FormulaC72H69F4N13O3
Molecular Weight1240.42 g/mol
Exact Mass1239.56
IUPAC NameN-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCc1cc2[nH]nc(-c3cc4c(-c5cc(F)cc(OCCN(C)Cn6nc(-c7cc8c(-c9cc(F)cc(OCCN(C)C)c9)cccc8[nH]7)c7cc(-c8cncc(NC(=O)C9CCCCC9)c8)ncc76)c5)cccc4[nH]3)c2cc1-c1cncc(CN2CCC(F)(F)C2)c1
InChIInChI=1S/C72H69F4N13O3/c1-43-22-65-60(31-57(43)48-23-44(35-77-36-48)40-88-17-16-72(75,76)41-88)69(84-83-65)66-32-58-55(12-8-14-62(58)81-66)47-25-51(74)30-54(28-47)92-21-19-87(4)42-89-68-39-79-64(49-26-52(38-78-37-49)80-71(90)45-10-6-5-7-11-45)34-61(68)70(85-89)67-33-59-56(13-9-15-63(59)82-67)46-24-50(73)29-53(27-46)91-20-18-86(2)3/h8-9,12-15,22-39,45,81-82H,5-7,10-11,16-21,40-42H2,1-4H3,(H,80,90)(H,83,84)
InChIKeyYECRWDYJPREMTF-UHFFFAOYSA-N
XLogP14.92
TPSA174.03 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.42
LogP ≤ 514.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137103195) is N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is Cc1cc2[nH]nc(-c3cc4c(-c5cc(F)cc(OCCN(C)Cn6nc(-c7cc8c(-c9cc(F)cc(OCCN(C)C)c9)cccc8[nH]7)c7cc(-c8cncc(NC(=O)C9CCCCC9)c8)ncc76)c5)cccc4[nH]3)c2cc1-c1cncc(CN2CCC(F)(F)C2)c1.
What is the InChIKey of N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The InChIKey is YECRWDYJPREMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H69F4N13O3/c1-43-22-65-60(31-57(43)48-23-44(35-77-36-48)40-88-17-16-72(75,76)41-88)69(84-83-65)66-32-58-55(12-8-14-62(58)81-66)47-25-51(74)30-54(28-47)92-21-19-87(4)42-89-68-39-79-64(49-26-52(38-78-37-49)80-71(90)45-10-6-5-7-11-45)34-61(68)70(85-89)67-33-59-56(13-9-15-63(59)82-67)46-24-50(73)29-53(27-46)91-20-18-86(2)3/h8-9,12-15,22-39,45,81-82H,5-7,10-11,16-21,40-42H2,1-4H3,(H,80,90)(H,83,84).
What are the key properties of N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 1240.42 g/mol, XLogP of 14.92, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-6-methyl-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]ethyl-methylamino]methyl]-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137103195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).