1-[2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide

C59H62ClFN12O6 — CID 170954658

IUPAC1-[2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C3CC3)c(-c3c(Cl)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn(C(C(=O)N5CCCC5C(=O)NC(CO)c5ccc(-c6ccncc6)cc5)C(C)C)nn4)cc3)c2n1
InChIInChI=1S/C59H62ClFN12O6/c1-32(2)54(58(76)71-21-5-6-49(71)57(75)65-48(29-74)39-15-11-35(12-16-39)36-17-19-62-20-18-36)73-28-47(69-70-73)38-9-7-34(8-10-38)31-78-55-51(50-44-26-64-68-46(44)24-45(61)52(50)60)42(37-13-14-37)23-43-53(55)66-59(79-30-33(3)77-4)67-56(43)72-27-40-22-41(72)25-63-40/h7-12,15-20,23-24,26,28,32-33,37,40-41,48-49,54,63,74H,5-6,13-14,21-22,25,27,29-31H2,1-4H3,(H,64,68)(H,65,75)/t33-,40?,41?,48?,49?,54?/m0/s1
InChIKeyQVAFDNIATOGGGE-NPRSJISESA-N
MW1089.67 g/mol
LogP8.74
Rot. Bonds19

About 1-[2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide

1-[2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 170954658) has the molecular formula C59H62ClFN12O6 and a molecular weight of 1089.67 g/mol. Its IUPAC name is 1-[2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID170954658
Molecular FormulaC59H62ClFN12O6
Molecular Weight1089.67 g/mol
Exact Mass1088.46
IUPAC Name1-[2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C3CC3)c(-c3c(Cl)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn(C(C(=O)N5CCCC5C(=O)NC(CO)c5ccc(-c6ccncc6)cc5)C(C)C)nn4)cc3)c2n1
InChIInChI=1S/C59H62ClFN12O6/c1-32(2)54(58(76)71-21-5-6-49(71)57(75)65-48(29-74)39-15-11-35(12-16-39)36-17-19-62-20-18-36)73-28-47(69-70-73)38-9-7-34(8-10-38)31-78-55-51(50-44-26-64-68-46(44)24-45(61)52(50)60)42(37-13-14-37)23-43-53(55)66-59(79-30-33(3)77-4)67-56(43)72-27-40-22-41(72)25-63-40/h7-12,15-20,23-24,26,28,32-33,37,40-41,48-49,54,63,74H,5-6,13-14,21-22,25,27,29-31H2,1-4H3,(H,64,68)(H,65,75)/t33-,40?,41?,48?,49?,54?/m0/s1
InChIKeyQVAFDNIATOGGGE-NPRSJISESA-N
XLogP8.74
TPSA210.66 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.67
LogP ≤ 58.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 1-[2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 170955586
1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-iodo-2-methoxyethoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(2-methoxy-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170954841
(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridazin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 170954870
(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 170956217
1-[2-[4-[4-[[6-chloro-7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide;ethane
CID 170955490
(2S)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170955007
1-[2-[4-[4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyrazin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 170956196
(2S,4R)-1-[(2S)-2-[4-[4-[[6-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridazin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 170954651
(2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170955396
(2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170955697
(2S)-1-[2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
CID 170954932
(2S,4R)-1-[(2S)-2-[4-[4-[[6-chloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 170954774

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 170954658) is 1-[2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide is CO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C3CC3)c(-c3c(Cl)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn(C(C(=O)N5CCCC5C(=O)NC(CO)c5ccc(-c6ccncc6)cc5)C(C)C)nn4)cc3)c2n1.
What is the InChIKey of 1-[2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is QVAFDNIATOGGGE-NPRSJISESA-N. The full InChI is InChI=1S/C59H62ClFN12O6/c1-32(2)54(58(76)71-21-5-6-49(71)57(75)65-48(29-74)39-15-11-35(12-16-39)36-17-19-62-20-18-36)73-28-47(69-70-73)38-9-7-34(8-10-38)31-78-55-51(50-44-26-64-68-46(44)24-45(61)52(50)60)42(37-13-14-37)23-43-53(55)66-59(79-30-33(3)77-4)67-56(43)72-27-40-22-41(72)25-63-40/h7-12,15-20,23-24,26,28,32-33,37,40-41,48-49,54,63,74H,5-6,13-14,21-22,25,27,29-31H2,1-4H3,(H,64,68)(H,65,75)/t33-,40?,41?,48?,49?,54?/m0/s1.
What are the key properties of 1-[2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
1-[2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1089.67 g/mol, XLogP of 8.74, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170954658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).