(2S)-N-[(1R)-1-[4-(3-chloropyrazin-2-yl)phenyl]-2-hydroxyethyl]-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]pyrrolidine-2-carboxamide

C60H63ClFN13O6 — CID 170955503

IUPAC(2S)-N-[(1R)-1-[4-(3-chloropyrazin-2-yl)phenyl]-2-hydroxyethyl]-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]pyrrolidine-2-carboxamide
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn([C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)c3ccc(-c4nccnc4Cl)cc3)C(C)C)nn2)cc1
InChIInChI=1S/C60H63ClFN13O6/c1-32(2)54(59(78)73-20-4-5-49(73)58(77)67-48(30-76)37-12-14-38(15-13-37)52-56(61)64-19-18-63-52)75-29-47(71-72-75)36-8-6-34(7-9-36)31-80-55-51(50-33(3)45(62)25-46-44(50)27-66-70-46)42(35-10-11-35)24-43-53(55)68-60(81-41-16-21-79-22-17-41)69-57(43)74-28-39-23-40(74)26-65-39/h6-9,12-15,18-19,24-25,27,29,32,35,39-41,48-49,54,65,76H,4-5,10-11,16-17,20-23,26,28,30-31H2,1-3H3,(H,66,70)(H,67,77)/t39-,40-,48-,49-,54-/m0/s1
InChIKeyKSAJPCMWIGFDIA-GFCANNDSSA-N
MW1116.70 g/mol
LogP8.59
Rot. Bonds17

About (2S)-N-[(1R)-1-[4-(3-chloropyrazin-2-yl)phenyl]-2-hydroxyethyl]-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]pyrrolidine-2-carboxamide

(2S)-N-[(1R)-1-[4-(3-chloropyrazin-2-yl)phenyl]-2-hydroxyethyl]-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]pyrrolidine-2-carboxamide (PubChem CID 170955503) has the molecular formula C60H63ClFN13O6 and a molecular weight of 1116.70 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[4-(3-chloropyrazin-2-yl)phenyl]-2-hydroxyethyl]-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]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[4-(3-chloropyrazin-2-yl)phenyl]-2-hydroxyethyl]-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]pyrrolidine-2-carboxamide
PubChem CID170955503
Molecular FormulaC60H63ClFN13O6
Molecular Weight1116.70 g/mol
Exact Mass1115.47
IUPAC Name(2S)-N-[(1R)-1-[4-(3-chloropyrazin-2-yl)phenyl]-2-hydroxyethyl]-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]pyrrolidine-2-carboxamide
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn([C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)c3ccc(-c4nccnc4Cl)cc3)C(C)C)nn2)cc1
InChIInChI=1S/C60H63ClFN13O6/c1-32(2)54(59(78)73-20-4-5-49(73)58(77)67-48(30-76)37-12-14-38(15-13-37)52-56(61)64-19-18-63-52)75-29-47(71-72-75)36-8-6-34(7-9-36)31-80-55-51(50-33(3)45(62)25-46-44(50)27-66-70-46)42(35-10-11-35)24-43-53(55)68-60(81-41-16-21-79-22-17-41)69-57(43)74-28-39-23-40(74)26-65-39/h6-9,12-15,18-19,24-25,27,29,32,35,39-41,48-49,54,65,76H,4-5,10-11,16-17,20-23,26,28,30-31H2,1-3H3,(H,66,70)(H,67,77)/t39-,40-,48-,49-,54-/m0/s1
InChIKeyKSAJPCMWIGFDIA-GFCANNDSSA-N
XLogP8.59
TPSA223.55 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.70
LogP ≤ 58.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (2S)-N-[(1R)-1-[4-(3-chloropyrazin-2-yl)phenyl]-2-hydroxyethyl]-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]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-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]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 171604330
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)-8-phenylmethoxyquinazoline
CID 176514202
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
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-(4-methyl-1,3-thiazol-5-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 177655626
US20240150366, Example 2
CID 164875461
US20240150366, Example 4
CID 164875462
US20240150366, Example 6
CID 164875467
US20240150366, Example 7
CID 164875468
US20240150366, Example 15
CID 164875474
US20240150366, Example 18
CID 164875476
US20240150366, Example 13
CID 164875478

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[4-(3-chloropyrazin-2-yl)phenyl]-2-hydroxyethyl]-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]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-[4-(3-chloropyrazin-2-yl)phenyl]-2-hydroxyethyl]-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]pyrrolidine-2-carboxamide (CID 170955503) is (2S)-N-[(1R)-1-[4-(3-chloropyrazin-2-yl)phenyl]-2-hydroxyethyl]-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]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[4-(3-chloropyrazin-2-yl)phenyl]-2-hydroxyethyl]-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]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-[4-(3-chloropyrazin-2-yl)phenyl]-2-hydroxyethyl]-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]pyrrolidine-2-carboxamide is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn([C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)c3ccc(-c4nccnc4Cl)cc3)C(C)C)nn2)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-[4-(3-chloropyrazin-2-yl)phenyl]-2-hydroxyethyl]-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]pyrrolidine-2-carboxamide?
The InChIKey is KSAJPCMWIGFDIA-GFCANNDSSA-N. The full InChI is InChI=1S/C60H63ClFN13O6/c1-32(2)54(59(78)73-20-4-5-49(73)58(77)67-48(30-76)37-12-14-38(15-13-37)52-56(61)64-19-18-63-52)75-29-47(71-72-75)36-8-6-34(7-9-36)31-80-55-51(50-33(3)45(62)25-46-44(50)27-66-70-46)42(35-10-11-35)24-43-53(55)68-60(81-41-16-21-79-22-17-41)69-57(43)74-28-39-23-40(74)26-65-39/h6-9,12-15,18-19,24-25,27,29,32,35,39-41,48-49,54,65,76H,4-5,10-11,16-17,20-23,26,28,30-31H2,1-3H3,(H,66,70)(H,67,77)/t39-,40-,48-,49-,54-/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[4-(3-chloropyrazin-2-yl)phenyl]-2-hydroxyethyl]-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]pyrrolidine-2-carboxamide?
(2S)-N-[(1R)-1-[4-(3-chloropyrazin-2-yl)phenyl]-2-hydroxyethyl]-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]pyrrolidine-2-carboxamide has a molecular weight of 1116.70 g/mol, XLogP of 8.59, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[4-(3-chloropyrazin-2-yl)phenyl]-2-hydroxyethyl]-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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).