4-[3-[4-[[1-[9-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-9-oxononyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

C65H78F3N11O6 — CID 166555272

IUPAC4-[3-[4-[[1-[9-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-9-oxononyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CCCCCCCCC(=O)NCc5ccc(-c6c7ncn(CC8(O)CCN(C(=O)C[C@@H](C)c9ccccc9)CC8)c(=O)c7nn6C)cc5)CC4)cccc3n2CC(F)(F)F)c(OC)c1
InChIInChI=1S/C65H78F3N11O6/c1-45(47-16-10-9-11-17-47)38-58(81)77-36-30-64(84,31-37-77)42-78-44-72-59-60(63(78)83)74-75(3)61(59)48-24-22-46(23-25-48)41-71-57(80)21-12-7-5-6-8-13-33-76-34-28-50(29-35-76)73-53-19-14-20-55-52(53)40-51(79(55)43-65(66,67)68)18-15-32-70-54-27-26-49(62(82)69-2)39-56(54)85-4/h9-11,14,16-17,19-20,22-27,39-40,44-45,50,70,73,84H,5-8,12-13,21,28-38,41-43H2,1-4H3,(H,69,82)(H,71,80)/t45-/m1/s1
InChIKeyLEAYODXHESJOHI-WBVITSLISA-N
MW1166.40 g/mol
LogP9.62
Rot. Bonds24

About 4-[3-[4-[[1-[9-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-9-oxononyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

4-[3-[4-[[1-[9-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-9-oxononyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 166555272) has the molecular formula C65H78F3N11O6 and a molecular weight of 1166.40 g/mol. Its IUPAC name is 4-[3-[4-[[1-[9-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-9-oxononyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[4-[[1-[9-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-9-oxononyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
PubChem CID166555272
Molecular FormulaC65H78F3N11O6
Molecular Weight1166.40 g/mol
Exact Mass1165.61
IUPAC Name4-[3-[4-[[1-[9-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-9-oxononyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CCCCCCCCC(=O)NCc5ccc(-c6c7ncn(CC8(O)CCN(C(=O)C[C@@H](C)c9ccccc9)CC8)c(=O)c7nn6C)cc5)CC4)cccc3n2CC(F)(F)F)c(OC)c1
InChIInChI=1S/C65H78F3N11O6/c1-45(47-16-10-9-11-17-47)38-58(81)77-36-30-64(84,31-37-77)42-78-44-72-59-60(63(78)83)74-75(3)61(59)48-24-22-46(23-25-48)41-71-57(80)21-12-7-5-6-8-13-33-76-34-28-50(29-35-76)73-53-19-14-20-55-52(53)40-51(79(55)43-65(66,67)68)18-15-32-70-54-27-26-49(62(82)69-2)39-56(54)85-4/h9-11,14,16-17,19-20,22-27,39-40,44-45,50,70,73,84H,5-8,12-13,21,28-38,41-43H2,1-4H3,(H,69,82)(H,71,80)/t45-/m1/s1
InChIKeyLEAYODXHESJOHI-WBVITSLISA-N
XLogP9.62
TPSA192.91 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.40
LogP ≤ 59.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[3-[4-[[1-[9-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-9-oxononyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[1-[9-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-9-oxononyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[3-[4-[[1-[9-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-9-oxononyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 166555272) is 4-[3-[4-[[1-[9-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-9-oxononyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[3-[4-[[1-[9-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-9-oxononyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[3-[4-[[1-[9-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-9-oxononyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CCCCCCCCC(=O)NCc5ccc(-c6c7ncn(CC8(O)CCN(C(=O)C[C@@H](C)c9ccccc9)CC8)c(=O)c7nn6C)cc5)CC4)cccc3n2CC(F)(F)F)c(OC)c1.
What is the InChIKey of 4-[3-[4-[[1-[9-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-9-oxononyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The InChIKey is LEAYODXHESJOHI-WBVITSLISA-N. The full InChI is InChI=1S/C65H78F3N11O6/c1-45(47-16-10-9-11-17-47)38-58(81)77-36-30-64(84,31-37-77)42-78-44-72-59-60(63(78)83)74-75(3)61(59)48-24-22-46(23-25-48)41-71-57(80)21-12-7-5-6-8-13-33-76-34-28-50(29-35-76)73-53-19-14-20-55-52(53)40-51(79(55)43-65(66,67)68)18-15-32-70-54-27-26-49(62(82)69-2)39-56(54)85-4/h9-11,14,16-17,19-20,22-27,39-40,44-45,50,70,73,84H,5-8,12-13,21,28-38,41-43H2,1-4H3,(H,69,82)(H,71,80)/t45-/m1/s1.
What are the key properties of 4-[3-[4-[[1-[9-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-9-oxononyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
4-[3-[4-[[1-[9-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-9-oxononyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 1166.40 g/mol, XLogP of 9.62, 24 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[1-[9-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-9-oxononyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 166555272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).