1-[2-[4-[4-[[2-cyclohexyloxy-6-cyclopropyl-4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C66H76FN13O5 — CID 176976561

IUPAC1-[2-[4-[4-[[2-cyclohexyloxy-6-cyclopropyl-4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCN1CC2CC1CN2c1nc(OC2CCCCC2)nc2c(OCc3ccc(-c4cn(C(C(=O)N5CCCC5C(=O)NCc5ccc(-c6ccnn6CC)cc5)C(C)C)nc4C=O)c(NC)c3)c(-c3c(C)c(F)cc4[nH]ncc34)c(C3CC3)cc12
InChIInChI=1S/C66H76FN13O5/c1-7-76-33-45-28-44(76)34-78(45)63-49-29-48(42-21-22-42)59(58-39(5)52(67)30-54-50(58)32-70-74-54)62(60(49)72-66(73-63)85-46-13-10-9-11-14-46)84-37-41-18-23-47(53(27-41)68-6)51-35-80(75-55(51)36-81)61(38(3)4)65(83)77-26-12-15-57(77)64(82)69-31-40-16-19-43(20-17-40)56-24-25-71-79(56)8-2/h16-20,23-25,27,29-30,32,35-36,38,42,44-46,57,61,68H,7-15,21-22,26,28,31,33-34,37H2,1-6H3,(H,69,82)(H,70,74)
InChIKeyGPLJAQSMXGZMRT-UHFFFAOYSA-N
MW1150.42 g/mol
LogP11.18
Rot. Bonds20

About 1-[2-[4-[4-[[2-cyclohexyloxy-6-cyclopropyl-4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[4-[4-[[2-cyclohexyloxy-6-cyclopropyl-4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176976561) has the molecular formula C66H76FN13O5 and a molecular weight of 1150.42 g/mol. Its IUPAC name is 1-[2-[4-[4-[[2-cyclohexyloxy-6-cyclopropyl-4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[4-[[2-cyclohexyloxy-6-cyclopropyl-4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID176976561
Molecular FormulaC66H76FN13O5
Molecular Weight1150.42 g/mol
Exact Mass1149.61
IUPAC Name1-[2-[4-[4-[[2-cyclohexyloxy-6-cyclopropyl-4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCN1CC2CC1CN2c1nc(OC2CCCCC2)nc2c(OCc3ccc(-c4cn(C(C(=O)N5CCCC5C(=O)NCc5ccc(-c6ccnn6CC)cc5)C(C)C)nc4C=O)c(NC)c3)c(-c3c(C)c(F)cc4[nH]ncc34)c(C3CC3)cc12
InChIInChI=1S/C66H76FN13O5/c1-7-76-33-45-28-44(76)34-78(45)63-49-29-48(42-21-22-42)59(58-39(5)52(67)30-54-50(58)32-70-74-54)62(60(49)72-66(73-63)85-46-13-10-9-11-14-46)84-37-41-18-23-47(53(27-41)68-6)51-35-80(75-55(51)36-81)61(38(3)4)65(83)77-26-12-15-57(77)64(82)69-31-40-16-19-43(20-17-40)56-24-25-71-79(56)8-2/h16-20,23-25,27,29-30,32,35-36,38,42,44-46,57,61,68H,7-15,21-22,26,28,31,33-34,37H2,1-6H3,(H,69,82)(H,70,74)
InChIKeyGPLJAQSMXGZMRT-UHFFFAOYSA-N
XLogP11.18
TPSA193.55 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.42
LogP ≤ 511.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[2-[4-[4-[[2-cyclohexyloxy-6-cyclopropyl-4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Setidegrasib
CID 164875418
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
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
US20240150366, Example 14
CID 164875484

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[[2-cyclohexyloxy-6-cyclopropyl-4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[4-[4-[[2-cyclohexyloxy-6-cyclopropyl-4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176976561) is 1-[2-[4-[4-[[2-cyclohexyloxy-6-cyclopropyl-4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[4-[4-[[2-cyclohexyloxy-6-cyclopropyl-4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[4-[4-[[2-cyclohexyloxy-6-cyclopropyl-4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCN1CC2CC1CN2c1nc(OC2CCCCC2)nc2c(OCc3ccc(-c4cn(C(C(=O)N5CCCC5C(=O)NCc5ccc(-c6ccnn6CC)cc5)C(C)C)nc4C=O)c(NC)c3)c(-c3c(C)c(F)cc4[nH]ncc34)c(C3CC3)cc12.
What is the InChIKey of 1-[2-[4-[4-[[2-cyclohexyloxy-6-cyclopropyl-4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GPLJAQSMXGZMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H76FN13O5/c1-7-76-33-45-28-44(76)34-78(45)63-49-29-48(42-21-22-42)59(58-39(5)52(67)30-54-50(58)32-70-74-54)62(60(49)72-66(73-63)85-46-13-10-9-11-14-46)84-37-41-18-23-47(53(27-41)68-6)51-35-80(75-55(51)36-81)61(38(3)4)65(83)77-26-12-15-57(77)64(82)69-31-40-16-19-43(20-17-40)56-24-25-71-79(56)8-2/h16-20,23-25,27,29-30,32,35-36,38,42,44-46,57,61,68H,7-15,21-22,26,28,31,33-34,37H2,1-6H3,(H,69,82)(H,70,74).
What are the key properties of 1-[2-[4-[4-[[2-cyclohexyloxy-6-cyclopropyl-4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-[2-[4-[4-[[2-cyclohexyloxy-6-cyclopropyl-4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1150.42 g/mol, XLogP of 11.18, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-[[2-cyclohexyloxy-6-cyclopropyl-4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-2-(methylamino)phenyl]-3-formylpyrazol-1-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176976561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).