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

C60H65FN12O6 — CID 170955985

IUPAC1-[2-[4-[4-[2-[4-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]-6-fluoro-1H-indazol-5-yl]ethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C3CC3)c(-c3c(CCc4ccc(-c5cn(C(C(=O)N6CCCC6C(=O)NC(CO)c6ccc(-c7cccnc7)cc6)C(C)C)nn5)cc4)c(F)cc4[nH]ncc34)c(O)c2n1
InChIInChI=1S/C60H65FN12O6/c1-33(2)55(59(77)71-22-6-8-51(71)58(76)65-50(31-74)39-18-14-36(15-19-39)40-7-5-21-62-26-40)73-30-49(69-70-73)38-12-9-35(10-13-38)11-20-43-47(61)25-48-46(28-64-68-48)52(43)53-44(37-16-17-37)24-45-54(56(53)75)66-60(79-32-34(3)78-4)67-57(45)72-29-41-23-42(72)27-63-41/h5,7,9-10,12-15,18-19,21,24-26,28,30,33-34,37,41-42,50-51,55,63,74-75H,6,8,11,16-17,20,22-23,27,29,31-32H2,1-4H3,(H,64,68)(H,65,76)/t34-,41?,42?,50?,51?,55?/m0/s1
InChIKeyWWYBHVVZZOPGSA-XTBAMBQHSA-N
MW1069.26 g/mol
LogP8.00
Rot. Bonds19

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

1-[2-[4-[4-[2-[4-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]-6-fluoro-1H-indazol-5-yl]ethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 170955985) has the molecular formula C60H65FN12O6 and a molecular weight of 1069.26 g/mol. Its IUPAC name is 1-[2-[4-[4-[2-[4-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]-6-fluoro-1H-indazol-5-yl]ethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[4-[2-[4-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]-6-fluoro-1H-indazol-5-yl]ethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID170955985
Molecular FormulaC60H65FN12O6
Molecular Weight1069.26 g/mol
Exact Mass1068.51
IUPAC Name1-[2-[4-[4-[2-[4-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]-6-fluoro-1H-indazol-5-yl]ethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C3CC3)c(-c3c(CCc4ccc(-c5cn(C(C(=O)N6CCCC6C(=O)NC(CO)c6ccc(-c7cccnc7)cc6)C(C)C)nn5)cc4)c(F)cc4[nH]ncc34)c(O)c2n1
InChIInChI=1S/C60H65FN12O6/c1-33(2)55(59(77)71-22-6-8-51(71)58(76)65-50(31-74)39-18-14-36(15-19-39)40-7-5-21-62-26-40)73-30-49(69-70-73)38-12-9-35(10-13-38)11-20-43-47(61)25-48-46(28-64-68-48)52(43)53-44(37-16-17-37)24-45-54(56(53)75)66-60(79-32-34(3)78-4)67-57(45)72-29-41-23-42(72)27-63-41/h5,7,9-10,12-15,18-19,21,24-26,28,30,33-34,37,41-42,50-51,55,63,74-75H,6,8,11,16-17,20,22-23,27,29,31-32H2,1-4H3,(H,64,68)(H,65,76)/t34-,41?,42?,50?,51?,55?/m0/s1
InChIKeyWWYBHVVZZOPGSA-XTBAMBQHSA-N
XLogP8.00
TPSA221.66 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.26
LogP ≤ 58.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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

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Related Compounds

Setidegrasib
CID 164875418
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-2-hydroxy-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177653308
US20240150366, Example 2
CID 164875461
US20240150366, Example 4
CID 164875462
US20240150366, Example 6
CID 164875467
US20240150366, Example 7
CID 164875468
US20240150366, Example 9
CID 164875490
US20240150366, Example 5
CID 164875497
(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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164875391
(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-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164875393
(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-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164875396
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 164875399

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[2-[4-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]-6-fluoro-1H-indazol-5-yl]ethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[4-[4-[2-[4-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]-6-fluoro-1H-indazol-5-yl]ethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 170955985) is 1-[2-[4-[4-[2-[4-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]-6-fluoro-1H-indazol-5-yl]ethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[4-[4-[2-[4-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]-6-fluoro-1H-indazol-5-yl]ethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[4-[4-[2-[4-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]-6-fluoro-1H-indazol-5-yl]ethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide is CO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C3CC3)c(-c3c(CCc4ccc(-c5cn(C(C(=O)N6CCCC6C(=O)NC(CO)c6ccc(-c7cccnc7)cc6)C(C)C)nn5)cc4)c(F)cc4[nH]ncc34)c(O)c2n1.
What is the InChIKey of 1-[2-[4-[4-[2-[4-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]-6-fluoro-1H-indazol-5-yl]ethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is WWYBHVVZZOPGSA-XTBAMBQHSA-N. The full InChI is InChI=1S/C60H65FN12O6/c1-33(2)55(59(77)71-22-6-8-51(71)58(76)65-50(31-74)39-18-14-36(15-19-39)40-7-5-21-62-26-40)73-30-49(69-70-73)38-12-9-35(10-13-38)11-20-43-47(61)25-48-46(28-64-68-48)52(43)53-44(37-16-17-37)24-45-54(56(53)75)66-60(79-32-34(3)78-4)67-57(45)72-29-41-23-42(72)27-63-41/h5,7,9-10,12-15,18-19,21,24-26,28,30,33-34,37,41-42,50-51,55,63,74-75H,6,8,11,16-17,20,22-23,27,29,31-32H2,1-4H3,(H,64,68)(H,65,76)/t34-,41?,42?,50?,51?,55?/m0/s1.
What are the key properties of 1-[2-[4-[4-[2-[4-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]-6-fluoro-1H-indazol-5-yl]ethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
1-[2-[4-[4-[2-[4-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]-6-fluoro-1H-indazol-5-yl]ethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1069.26 g/mol, XLogP of 8.00, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-[2-[4-[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]-6-fluoro-1H-indazol-5-yl]ethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).