(2S,4R)-1-[(2S)-2-[7-[[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]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-imidazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide

C61H64FN13O8 — CID 176976160

IUPAC(2S,4R)-1-[(2S)-2-[7-[[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]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-imidazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc2c(c1)[nH]c(=O)c1nn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](CO)c3ccc(-n4ccnc4)cc3)C(C)C)cc12
InChIInChI=1S/C61H64FN13O8/c1-31(2)55(60(80)74-26-39(77)20-50(74)58(78)67-49(28-76)35-7-9-37(10-8-35)72-15-14-63-30-72)75-27-45-41-11-4-33(18-47(41)66-59(79)54(45)71-75)29-82-56-52(51-32(3)46(62)22-48-44(51)24-65-70-48)42(34-5-6-34)21-43-53(56)68-61(83-40-12-16-81-17-13-40)69-57(43)73-25-36-19-38(73)23-64-36/h4,7-11,14-15,18,21-22,24,27,30-31,34,36,38-40,49-50,55,64,76-77H,5-6,12-13,16-17,19-20,23,25-26,28-29H2,1-3H3,(H,65,70)(H,66,79)(H,67,78)/t36-,38-,39+,49-,50-,55-/m0/s1
InChIKeyFUEQFQVEQHPTOD-XDLFUABTSA-N
MW1126.26 g/mol
LogP6.57
Rot. Bonds16

About (2S,4R)-1-[(2S)-2-[7-[[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]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-imidazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[7-[[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]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-imidazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 176976160) has the molecular formula C61H64FN13O8 and a molecular weight of 1126.26 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-[[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]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-imidazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[7-[[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]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-imidazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID176976160
Molecular FormulaC61H64FN13O8
Molecular Weight1126.26 g/mol
Exact Mass1125.50
IUPAC Name(2S,4R)-1-[(2S)-2-[7-[[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]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-imidazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc2c(c1)[nH]c(=O)c1nn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](CO)c3ccc(-n4ccnc4)cc3)C(C)C)cc12
InChIInChI=1S/C61H64FN13O8/c1-31(2)55(60(80)74-26-39(77)20-50(74)58(78)67-49(28-76)35-7-9-37(10-8-35)72-15-14-63-30-72)75-27-45-41-11-4-33(18-47(41)66-59(79)54(45)71-75)29-82-56-52(51-32(3)46(62)22-48-44(51)24-65-70-48)42(34-5-6-34)21-43-53(56)68-61(83-40-12-16-81-17-13-40)69-57(43)73-25-36-19-38(73)23-64-36/h4,7-11,14-15,18,21-22,24,27,30-31,34,36,38-40,49-50,55,64,76-77H,5-6,12-13,16-17,19-20,23,25-26,28-29H2,1-3H3,(H,65,70)(H,66,79)(H,67,78)/t36-,38-,39+,49-,50-,55-/m0/s1
InChIKeyFUEQFQVEQHPTOD-XDLFUABTSA-N
XLogP6.57
TPSA255.79 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001126.26
LogP ≤ 56.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze (2S,4R)-1-[(2S)-2-[7-[[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]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-imidazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
US20240150366, Example 16
CID 164875480

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[7-[[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]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-imidazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[7-[[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]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-imidazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 176976160) is (2S,4R)-1-[(2S)-2-[7-[[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]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-imidazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[7-[[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]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-imidazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[7-[[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]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-imidazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc2c(c1)[nH]c(=O)c1nn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](CO)c3ccc(-n4ccnc4)cc3)C(C)C)cc12.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[7-[[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]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-imidazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is FUEQFQVEQHPTOD-XDLFUABTSA-N. The full InChI is InChI=1S/C61H64FN13O8/c1-31(2)55(60(80)74-26-39(77)20-50(74)58(78)67-49(28-76)35-7-9-37(10-8-35)72-15-14-63-30-72)75-27-45-41-11-4-33(18-47(41)66-59(79)54(45)71-75)29-82-56-52(51-32(3)46(62)22-48-44(51)24-65-70-48)42(34-5-6-34)21-43-53(56)68-61(83-40-12-16-81-17-13-40)69-57(43)73-25-36-19-38(73)23-64-36/h4,7-11,14-15,18,21-22,24,27,30-31,34,36,38-40,49-50,55,64,76-77H,5-6,12-13,16-17,19-20,23,25-26,28-29H2,1-3H3,(H,65,70)(H,66,79)(H,67,78)/t36-,38-,39+,49-,50-,55-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[7-[[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]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-imidazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[7-[[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]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-imidazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1126.26 g/mol, XLogP of 6.57, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[7-[[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]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-imidazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176976160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).