(4Z,6E)-N-[2-[2-[2-[2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]nona-4,6,8-trienamide

C64H78F4N10O9 — CID 171639280

IUPAC(4Z,6E)-N-[2-[2-[2-[2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]nona-4,6,8-trienamide
SMILESC=C/C=C(\C=C/CCC(=O)NCCOCCOCCOCCOc1ccc(NCC#Cc2cc3c(NC4CCN(C)CC4F)cccc3n2CC(F)(F)F)c(OC)c1)c1c2ncn(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)c(=O)c2nn1C
InChIInChI=1S/C64H78F4N10O9/c1-5-13-47(61-59-60(73-75(61)3)62(81)77(45-71-59)43-63(82)26-31-76(32-27-63)58(80)24-21-46-14-7-6-8-15-46)16-9-10-20-57(79)70-29-33-84-34-35-85-36-37-86-38-39-87-49-22-23-54(56(41-49)83-4)69-28-12-17-48-40-50-52(72-53-25-30-74(2)42-51(53)65)18-11-19-55(50)78(48)44-64(66,67)68/h5-9,11,13-16,18-19,22-23,40-41,45,51,53,69,72,82H,1,10,20-21,24-39,42-44H2,2-4H3,(H,70,79)/b16-9-,47-13+
InChIKeyBWQIDNBQIRDGFJ-XWLFPRFZSA-N
MW1207.38 g/mol
LogP7.71
Rot. Bonds30

About (4Z,6E)-N-[2-[2-[2-[2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]nona-4,6,8-trienamide

(4Z,6E)-N-[2-[2-[2-[2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]nona-4,6,8-trienamide (PubChem CID 171639280) has the molecular formula C64H78F4N10O9 and a molecular weight of 1207.38 g/mol. Its IUPAC name is (4Z,6E)-N-[2-[2-[2-[2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]nona-4,6,8-trienamide.

Molecular Properties

Compound Name(4Z,6E)-N-[2-[2-[2-[2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]nona-4,6,8-trienamide
PubChem CID171639280
Molecular FormulaC64H78F4N10O9
Molecular Weight1207.38 g/mol
Exact Mass1206.59
IUPAC Name(4Z,6E)-N-[2-[2-[2-[2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]nona-4,6,8-trienamide
SMILESC=C/C=C(\C=C/CCC(=O)NCCOCCOCCOCCOc1ccc(NCC#Cc2cc3c(NC4CCN(C)CC4F)cccc3n2CC(F)(F)F)c(OC)c1)c1c2ncn(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)c(=O)c2nn1C
InChIInChI=1S/C64H78F4N10O9/c1-5-13-47(61-59-60(73-75(61)3)62(81)77(45-71-59)43-63(82)26-31-76(32-27-63)58(80)24-21-46-14-7-6-8-15-46)16-9-10-20-57(79)70-29-33-84-34-35-85-36-37-86-38-39-87-49-22-23-54(56(41-49)83-4)69-28-12-17-48-40-50-52(72-53-25-30-74(2)42-51(53)65)18-11-19-55(50)78(48)44-64(66,67)68/h5-9,11,13-16,18-19,22-23,40-41,45,51,53,69,72,82H,1,10,20-21,24-39,42-44H2,2-4H3,(H,70,79)/b16-9-,47-13+
InChIKeyBWQIDNBQIRDGFJ-XWLFPRFZSA-N
XLogP7.71
TPSA200.73 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.38
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4Z,6E)-N-[2-[2-[2-[2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]nona-4,6,8-trienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-N-[2-[2-[2-[2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]nona-4,6,8-trienamide?
The IUPAC name of (4Z,6E)-N-[2-[2-[2-[2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]nona-4,6,8-trienamide (CID 171639280) is (4Z,6E)-N-[2-[2-[2-[2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]nona-4,6,8-trienamide.
What is the SMILES notation for (4Z,6E)-N-[2-[2-[2-[2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]nona-4,6,8-trienamide?
The canonical SMILES for (4Z,6E)-N-[2-[2-[2-[2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]nona-4,6,8-trienamide is C=C/C=C(\C=C/CCC(=O)NCCOCCOCCOCCOc1ccc(NCC#Cc2cc3c(NC4CCN(C)CC4F)cccc3n2CC(F)(F)F)c(OC)c1)c1c2ncn(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)c(=O)c2nn1C.
What is the InChIKey of (4Z,6E)-N-[2-[2-[2-[2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]nona-4,6,8-trienamide?
The InChIKey is BWQIDNBQIRDGFJ-XWLFPRFZSA-N. The full InChI is InChI=1S/C64H78F4N10O9/c1-5-13-47(61-59-60(73-75(61)3)62(81)77(45-71-59)43-63(82)26-31-76(32-27-63)58(80)24-21-46-14-7-6-8-15-46)16-9-10-20-57(79)70-29-33-84-34-35-85-36-37-86-38-39-87-49-22-23-54(56(41-49)83-4)69-28-12-17-48-40-50-52(72-53-25-30-74(2)42-51(53)65)18-11-19-55(50)78(48)44-64(66,67)68/h5-9,11,13-16,18-19,22-23,40-41,45,51,53,69,72,82H,1,10,20-21,24-39,42-44H2,2-4H3,(H,70,79)/b16-9-,47-13+.
What are the key properties of (4Z,6E)-N-[2-[2-[2-[2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]nona-4,6,8-trienamide?
(4Z,6E)-N-[2-[2-[2-[2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]nona-4,6,8-trienamide has a molecular weight of 1207.38 g/mol, XLogP of 7.71, 30 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-N-[2-[2-[2-[2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]nona-4,6,8-trienamide is sourced from PubChem (CID 171639280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).