(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-(2-oxo-1H-imidazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C61H64FN13O9 — CID 176976145

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-(2-oxo-1H-imidazol-3-yl)phenyl]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(-n4cc[nH]c4=O)cc3)C(C)C)cc12
InChIInChI=1S/C61H64FN13O9/c1-30(2)54(59(80)74-26-38(77)20-49(74)57(78)67-48(28-76)34-7-9-36(10-8-34)72-15-14-63-61(72)81)75-27-44-40-11-4-32(18-46(40)66-58(79)53(44)71-75)29-83-55-51(50-31(3)45(62)22-47-43(50)24-65-70-47)41(33-5-6-33)21-42-52(55)68-60(84-39-12-16-82-17-13-39)69-56(42)73-25-35-19-37(73)23-64-35/h4,7-11,14-15,18,21-22,24,27,30,33,35,37-39,48-49,54,64,76-77H,5-6,12-13,16-17,19-20,23,25-26,28-29H2,1-3H3,(H,63,81)(H,65,70)(H,66,79)(H,67,78)/t35-,37-,38+,48-,49-,54-/m0/s1
InChIKeyNZKZFLUYCXFCFZ-WBHBBEPPSA-N
MW1142.26 g/mol
LogP5.86
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-(2-oxo-1H-imidazol-3-yl)phenyl]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-(2-oxo-1H-imidazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176976145) has the molecular formula C61H64FN13O9 and a molecular weight of 1142.26 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-(2-oxo-1H-imidazol-3-yl)phenyl]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-(2-oxo-1H-imidazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID176976145
Molecular FormulaC61H64FN13O9
Molecular Weight1142.26 g/mol
Exact Mass1141.49
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-(2-oxo-1H-imidazol-3-yl)phenyl]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(-n4cc[nH]c4=O)cc3)C(C)C)cc12
InChIInChI=1S/C61H64FN13O9/c1-30(2)54(59(80)74-26-38(77)20-49(74)57(78)67-48(28-76)34-7-9-36(10-8-34)72-15-14-63-61(72)81)75-27-44-40-11-4-32(18-46(40)66-58(79)53(44)71-75)29-83-55-51(50-31(3)45(62)22-47-43(50)24-65-70-47)41(33-5-6-33)21-42-52(55)68-60(84-39-12-16-82-17-13-39)69-56(42)73-25-35-19-37(73)23-64-35/h4,7-11,14-15,18,21-22,24,27,30,33,35,37-39,48-49,54,64,76-77H,5-6,12-13,16-17,19-20,23,25-26,28-29H2,1-3H3,(H,63,81)(H,65,70)(H,66,79)(H,67,78)/t35-,37-,38+,48-,49-,54-/m0/s1
InChIKeyNZKZFLUYCXFCFZ-WBHBBEPPSA-N
XLogP5.86
TPSA275.76 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001142.26
LogP ≤ 55.86
H-Bond Donors ≤ 57
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-(2-oxo-1H-imidazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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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-(2-oxo-1H-imidazol-3-yl)phenyl]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-(2-oxo-1H-imidazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176976145) 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-(2-oxo-1H-imidazol-3-yl)phenyl]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-(2-oxo-1H-imidazol-3-yl)phenyl]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-(2-oxo-1H-imidazol-3-yl)phenyl]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(-n4cc[nH]c4=O)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-(2-oxo-1H-imidazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is NZKZFLUYCXFCFZ-WBHBBEPPSA-N. The full InChI is InChI=1S/C61H64FN13O9/c1-30(2)54(59(80)74-26-38(77)20-49(74)57(78)67-48(28-76)34-7-9-36(10-8-34)72-15-14-63-61(72)81)75-27-44-40-11-4-32(18-46(40)66-58(79)53(44)71-75)29-83-55-51(50-31(3)45(62)22-47-43(50)24-65-70-47)41(33-5-6-33)21-42-52(55)68-60(84-39-12-16-82-17-13-39)69-56(42)73-25-35-19-37(73)23-64-35/h4,7-11,14-15,18,21-22,24,27,30,33,35,37-39,48-49,54,64,76-77H,5-6,12-13,16-17,19-20,23,25-26,28-29H2,1-3H3,(H,63,81)(H,65,70)(H,66,79)(H,67,78)/t35-,37-,38+,48-,49-,54-/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-(2-oxo-1H-imidazol-3-yl)phenyl]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-(2-oxo-1H-imidazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1142.26 g/mol, XLogP of 5.86, 16 rotatable bonds, 7 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-(2-oxo-1H-imidazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176976145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).