5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-N-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-6,7-dihydro-1H-indol-2-yl]-N-methylindazol-1-amine;ethane

C76H80F4N12 — CID 145247990

IUPAC5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-N-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-6,7-dihydro-1H-indol-2-yl]-N-methylindazol-1-amine;ethane
SMILESC=C(Nc1cncc(-c2ccc3c(c2)c(-c2cc4c([nH]2)CCC=C4c2cc(F)cc(CCCN(C)C)c2)nn3N(C)CCCc2cc(F)cc(-c3cccc4[nH]c(-c5n[nH]c6ccc(-c7cncc(CN8CCC(F)(F)C8)c7)cc56)cc34)c2)c1)C1CCCCC1.CC
InChIInChI=1S/C74H74F4N12.C2H6/c1-46(50-14-6-5-7-15-50)81-59-35-56(42-80-43-59)52-21-23-71-65(37-52)73(70-39-63-61(17-9-19-67(63)83-70)53-28-47(31-57(75)33-53)12-10-25-87(2)3)86-90(71)88(4)26-11-13-48-29-54(34-58(76)32-48)60-16-8-18-66-62(60)38-69(82-66)72-64-36-51(20-22-68(64)84-85-72)55-30-49(40-79-41-55)44-89-27-24-74(77,78)45-89;1-2/h8,16-18,20-23,28-43,50,81-83H,1,5-7,9-15,19,24-27,44-45H2,2-4H3,(H,84,85);1-2H3
InChIKeyILUGWPCSFQJTLV-UHFFFAOYSA-N
MW1237.55 g/mol
LogP17.57
Rot. Bonds20

About 5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-N-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-6,7-dihydro-1H-indol-2-yl]-N-methylindazol-1-amine;ethane

5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-N-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-6,7-dihydro-1H-indol-2-yl]-N-methylindazol-1-amine;ethane (PubChem CID 145247990) has the molecular formula C76H80F4N12 and a molecular weight of 1237.55 g/mol. Its IUPAC name is 5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-N-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-6,7-dihydro-1H-indol-2-yl]-N-methylindazol-1-amine;ethane.

Molecular Properties

Compound Name5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-N-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-6,7-dihydro-1H-indol-2-yl]-N-methylindazol-1-amine;ethane
PubChem CID145247990
Molecular FormulaC76H80F4N12
Molecular Weight1237.55 g/mol
Exact Mass1236.66
IUPAC Name5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-N-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-6,7-dihydro-1H-indol-2-yl]-N-methylindazol-1-amine;ethane
SMILESC=C(Nc1cncc(-c2ccc3c(c2)c(-c2cc4c([nH]2)CCC=C4c2cc(F)cc(CCCN(C)C)c2)nn3N(C)CCCc2cc(F)cc(-c3cccc4[nH]c(-c5n[nH]c6ccc(-c7cncc(CN8CCC(F)(F)C8)c7)cc56)cc34)c2)c1)C1CCCCC1.CC
InChIInChI=1S/C74H74F4N12.C2H6/c1-46(50-14-6-5-7-15-50)81-59-35-56(42-80-43-59)52-21-23-71-65(37-52)73(70-39-63-61(17-9-19-67(63)83-70)53-28-47(31-57(75)33-53)12-10-25-87(2)3)86-90(71)88(4)26-11-13-48-29-54(34-58(76)32-48)60-16-8-18-66-62(60)38-69(82-66)72-64-36-51(20-22-68(64)84-85-72)55-30-49(40-79-41-55)44-89-27-24-74(77,78)45-89;1-2/h8,16-18,20-23,28-43,50,81-83H,1,5-7,9-15,19,24-27,44-45H2,2-4H3,(H,84,85);1-2H3
InChIKeyILUGWPCSFQJTLV-UHFFFAOYSA-N
XLogP17.57
TPSA125.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.55
LogP ≤ 517.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-N-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-6,7-dihydro-1H-indol-2-yl]-N-methylindazol-1-amine;ethane with MolForge

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Related Compounds

N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine
CID 142509033
N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-N-methyl-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine
CID 162675739
US10660877, Example 692
CID 139447345
US10435405, Example 209
CID 134327768
US10435405, Example 53
CID 134327793
US10435405, Example 132
CID 134327861
US10660877, Example 682
CID 134330069
3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137034241
3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137087962
1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 137088047
N-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137113212
N-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137114507

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-N-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-6,7-dihydro-1H-indol-2-yl]-N-methylindazol-1-amine;ethane?
The IUPAC name of 5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-N-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-6,7-dihydro-1H-indol-2-yl]-N-methylindazol-1-amine;ethane (CID 145247990) is 5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-N-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-6,7-dihydro-1H-indol-2-yl]-N-methylindazol-1-amine;ethane.
What is the SMILES notation for 5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-N-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-6,7-dihydro-1H-indol-2-yl]-N-methylindazol-1-amine;ethane?
The canonical SMILES for 5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-N-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-6,7-dihydro-1H-indol-2-yl]-N-methylindazol-1-amine;ethane is C=C(Nc1cncc(-c2ccc3c(c2)c(-c2cc4c([nH]2)CCC=C4c2cc(F)cc(CCCN(C)C)c2)nn3N(C)CCCc2cc(F)cc(-c3cccc4[nH]c(-c5n[nH]c6ccc(-c7cncc(CN8CCC(F)(F)C8)c7)cc56)cc34)c2)c1)C1CCCCC1.CC.
What is the InChIKey of 5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-N-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-6,7-dihydro-1H-indol-2-yl]-N-methylindazol-1-amine;ethane?
The InChIKey is ILUGWPCSFQJTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H74F4N12.C2H6/c1-46(50-14-6-5-7-15-50)81-59-35-56(42-80-43-59)52-21-23-71-65(37-52)73(70-39-63-61(17-9-19-67(63)83-70)53-28-47(31-57(75)33-53)12-10-25-87(2)3)86-90(71)88(4)26-11-13-48-29-54(34-58(76)32-48)60-16-8-18-66-62(60)38-69(82-66)72-64-36-51(20-22-68(64)84-85-72)55-30-49(40-79-41-55)44-89-27-24-74(77,78)45-89;1-2/h8,16-18,20-23,28-43,50,81-83H,1,5-7,9-15,19,24-27,44-45H2,2-4H3,(H,84,85);1-2H3.
What are the key properties of 5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-N-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-6,7-dihydro-1H-indol-2-yl]-N-methylindazol-1-amine;ethane?
5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-N-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-6,7-dihydro-1H-indol-2-yl]-N-methylindazol-1-amine;ethane has a molecular weight of 1237.55 g/mol, XLogP of 17.57, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-N-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-6,7-dihydro-1H-indol-2-yl]-N-methylindazol-1-amine;ethane is sourced from PubChem (CID 145247990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).