1-[2-[7-[[2-cyclohexyloxy-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[7-(2-ethylpyrazol-3-yl)-2,3-dihydro-1H-isoindol-4-yl]methyl]pyrrolidine-2-carboxamide

C65H71FN14O5 — CID 176976787

IUPAC1-[2-[7-[[2-cyclohexyloxy-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[7-(2-ethylpyrazol-3-yl)-2,3-dihydro-1H-isoindol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCCn1nccc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(C(C)C)n2cc3c(n2)c(=O)[nH]c2cc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6CC7CC6CN7)nc(OC6CCCCC6)nc45)ccc23)c2c1CNC2
InChIInChI=1S/C65H71FN14O5/c1-5-79-53(19-20-71-79)43-18-16-38(46-28-67-29-47(43)46)26-69-62(81)54-12-9-21-77(54)64(83)59(34(2)3)80-32-49-42-17-13-36(22-51(42)72-63(82)58(49)76-80)33-84-60-56(55-35(4)50(66)25-52-48(55)30-70-75-52)44(37-14-15-37)24-45-57(60)73-65(85-41-10-7-6-8-11-41)74-61(45)78-31-39-23-40(78)27-68-39/h13,16-20,22,24-25,30,32,34,37,39-41,54,59,67-68H,5-12,14-15,21,23,26-29,31,33H2,1-4H3,(H,69,81)(H,70,75)(H,72,82)
InChIKeyQPVLGKGTDVNROI-UHFFFAOYSA-N
MW1147.37 g/mol
LogP9.52
Rot. Bonds16

About 1-[2-[7-[[2-cyclohexyloxy-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[7-(2-ethylpyrazol-3-yl)-2,3-dihydro-1H-isoindol-4-yl]methyl]pyrrolidine-2-carboxamide

1-[2-[7-[[2-cyclohexyloxy-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[7-(2-ethylpyrazol-3-yl)-2,3-dihydro-1H-isoindol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176976787) has the molecular formula C65H71FN14O5 and a molecular weight of 1147.37 g/mol. Its IUPAC name is 1-[2-[7-[[2-cyclohexyloxy-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[7-(2-ethylpyrazol-3-yl)-2,3-dihydro-1H-isoindol-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[7-[[2-cyclohexyloxy-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[7-(2-ethylpyrazol-3-yl)-2,3-dihydro-1H-isoindol-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID176976787
Molecular FormulaC65H71FN14O5
Molecular Weight1147.37 g/mol
Exact Mass1146.57
IUPAC Name1-[2-[7-[[2-cyclohexyloxy-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[7-(2-ethylpyrazol-3-yl)-2,3-dihydro-1H-isoindol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCCn1nccc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(C(C)C)n2cc3c(n2)c(=O)[nH]c2cc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6CC7CC6CN7)nc(OC6CCCCC6)nc45)ccc23)c2c1CNC2
InChIInChI=1S/C65H71FN14O5/c1-5-79-53(19-20-71-79)43-18-16-38(46-28-67-29-47(43)46)26-69-62(81)54-12-9-21-77(54)64(83)59(34(2)3)80-32-49-42-17-13-36(22-51(42)72-63(82)58(49)76-80)33-84-60-56(55-35(4)50(66)25-52-48(55)30-70-75-52)44(37-14-15-37)24-45-57(60)73-65(85-41-10-7-6-8-11-41)74-61(45)78-31-39-23-40(78)27-68-39/h13,16-20,22,24-25,30,32,34,37,39-41,54,59,67-68H,5-12,14-15,21,23,26-29,31,33H2,1-4H3,(H,69,81)(H,70,75)(H,72,82)
InChIKeyQPVLGKGTDVNROI-UHFFFAOYSA-N
XLogP9.52
TPSA218.13 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.37
LogP ≤ 59.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 1-[2-[7-[[2-cyclohexyloxy-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[7-(2-ethylpyrazol-3-yl)-2,3-dihydro-1H-isoindol-4-yl]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-[7-[[2-cyclohexyloxy-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[7-(2-ethylpyrazol-3-yl)-2,3-dihydro-1H-isoindol-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[7-[[2-cyclohexyloxy-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[7-(2-ethylpyrazol-3-yl)-2,3-dihydro-1H-isoindol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 176976787) is 1-[2-[7-[[2-cyclohexyloxy-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[7-(2-ethylpyrazol-3-yl)-2,3-dihydro-1H-isoindol-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[7-[[2-cyclohexyloxy-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[7-(2-ethylpyrazol-3-yl)-2,3-dihydro-1H-isoindol-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[7-[[2-cyclohexyloxy-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[7-(2-ethylpyrazol-3-yl)-2,3-dihydro-1H-isoindol-4-yl]methyl]pyrrolidine-2-carboxamide is CCn1nccc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(C(C)C)n2cc3c(n2)c(=O)[nH]c2cc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6CC7CC6CN7)nc(OC6CCCCC6)nc45)ccc23)c2c1CNC2.
What is the InChIKey of 1-[2-[7-[[2-cyclohexyloxy-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[7-(2-ethylpyrazol-3-yl)-2,3-dihydro-1H-isoindol-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is QPVLGKGTDVNROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H71FN14O5/c1-5-79-53(19-20-71-79)43-18-16-38(46-28-67-29-47(43)46)26-69-62(81)54-12-9-21-77(54)64(83)59(34(2)3)80-32-49-42-17-13-36(22-51(42)72-63(82)58(49)76-80)33-84-60-56(55-35(4)50(66)25-52-48(55)30-70-75-52)44(37-14-15-37)24-45-57(60)73-65(85-41-10-7-6-8-11-41)74-61(45)78-31-39-23-40(78)27-68-39/h13,16-20,22,24-25,30,32,34,37,39-41,54,59,67-68H,5-12,14-15,21,23,26-29,31,33H2,1-4H3,(H,69,81)(H,70,75)(H,72,82).
What are the key properties of 1-[2-[7-[[2-cyclohexyloxy-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[7-(2-ethylpyrazol-3-yl)-2,3-dihydro-1H-isoindol-4-yl]methyl]pyrrolidine-2-carboxamide?
1-[2-[7-[[2-cyclohexyloxy-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[7-(2-ethylpyrazol-3-yl)-2,3-dihydro-1H-isoindol-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1147.37 g/mol, XLogP of 9.52, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[[2-cyclohexyloxy-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[[7-(2-ethylpyrazol-3-yl)-2,3-dihydro-1H-isoindol-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176976787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).