(2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-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]-N-[(1R)-1-[7-(2-ethylpyrazol-3-yl)-1H-indazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

C64H67FN15O8+ — CID 176976745

IUPAC(2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-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]-N-[(1R)-1-[7-(2-ethylpyrazol-3-yl)-1H-indazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc3c(n2)c(=O)[nH]c2cc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c([N+]6=C7CN[C@@H](C7)C6)nc(OC6CCOCC6)nc45)ccc23)c2cn[nH]c12
InChIInChI=1S/C64H66FN15O8/c1-5-79-51(12-15-69-79)41-11-10-39(44-24-68-75-55(41)44)50(29-81)71-61(83)52-20-37(82)27-78(52)63(85)58(31(2)3)80-28-46-40-9-6-33(18-48(40)70-62(84)57(46)76-80)30-87-59-54(53-32(4)47(65)22-49-45(53)25-67-74-49)42(34-7-8-34)21-43-56(59)72-64(88-38-13-16-86-17-14-38)73-60(43)77-26-35-19-36(77)23-66-35/h6,9-12,15,18,21-22,24-25,28,31,34-35,37-38,50,52,58,66,81-82H,5,7-8,13-14,16-17,19-20,23,26-27,29-30H2,1-4H3,(H3-,67,68,69,70,71,72,73,74,75,83,84)/p+1/t35-,37+,50-,52-,58-/m0/s1
InChIKeyFCMYJUYIFJLCGL-RVDDPAPUSA-O
MW1193.33 g/mol
LogP7.05
Rot. Bonds17

About (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-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]-N-[(1R)-1-[7-(2-ethylpyrazol-3-yl)-1H-indazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-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]-N-[(1R)-1-[7-(2-ethylpyrazol-3-yl)-1H-indazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 176976745) has the molecular formula C64H67FN15O8+ and a molecular weight of 1193.33 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-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]-N-[(1R)-1-[7-(2-ethylpyrazol-3-yl)-1H-indazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-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]-N-[(1R)-1-[7-(2-ethylpyrazol-3-yl)-1H-indazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID176976745
Molecular FormulaC64H67FN15O8+
Molecular Weight1193.33 g/mol
Exact Mass1192.53
IUPAC Name(2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-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]-N-[(1R)-1-[7-(2-ethylpyrazol-3-yl)-1H-indazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc3c(n2)c(=O)[nH]c2cc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c([N+]6=C7CN[C@@H](C7)C6)nc(OC6CCOCC6)nc45)ccc23)c2cn[nH]c12
InChIInChI=1S/C64H66FN15O8/c1-5-79-51(12-15-69-79)41-11-10-39(44-24-68-75-55(41)44)50(29-81)71-61(83)52-20-37(82)27-78(52)63(85)58(31(2)3)80-28-46-40-9-6-33(18-48(40)70-62(84)57(46)76-80)30-87-59-54(53-32(4)47(65)22-49-45(53)25-67-74-49)42(34-7-8-34)21-43-56(59)72-64(88-38-13-16-86-17-14-38)73-60(43)77-26-35-19-36(77)23-66-35/h6,9-12,15,18,21-22,24-25,28,31,34-35,37-38,50,52,58,66,81-82H,5,7-8,13-14,16-17,19-20,23,26-27,29-30H2,1-4H3,(H3-,67,68,69,70,71,72,73,74,75,83,84)/p+1/t35-,37+,50-,52-,58-/m0/s1
InChIKeyFCMYJUYIFJLCGL-RVDDPAPUSA-O
XLogP7.05
TPSA284.24 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001193.33
LogP ≤ 57.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-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]-N-[(1R)-1-[7-(2-ethylpyrazol-3-yl)-1H-indazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-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,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-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]-N-[(1R)-1-[7-(2-ethylpyrazol-3-yl)-1H-indazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-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]-N-[(1R)-1-[7-(2-ethylpyrazol-3-yl)-1H-indazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 176976745) is (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-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]-N-[(1R)-1-[7-(2-ethylpyrazol-3-yl)-1H-indazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-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]-N-[(1R)-1-[7-(2-ethylpyrazol-3-yl)-1H-indazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-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]-N-[(1R)-1-[7-(2-ethylpyrazol-3-yl)-1H-indazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is CCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc3c(n2)c(=O)[nH]c2cc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c([N+]6=C7CN[C@@H](C7)C6)nc(OC6CCOCC6)nc45)ccc23)c2cn[nH]c12.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-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]-N-[(1R)-1-[7-(2-ethylpyrazol-3-yl)-1H-indazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is FCMYJUYIFJLCGL-RVDDPAPUSA-O. The full InChI is InChI=1S/C64H66FN15O8/c1-5-79-51(12-15-69-79)41-11-10-39(44-24-68-75-55(41)44)50(29-81)71-61(83)52-20-37(82)27-78(52)63(85)58(31(2)3)80-28-46-40-9-6-33(18-48(40)70-62(84)57(46)76-80)30-87-59-54(53-32(4)47(65)22-49-45(53)25-67-74-49)42(34-7-8-34)21-43-56(59)72-64(88-38-13-16-86-17-14-38)73-60(43)77-26-35-19-36(77)23-66-35/h6,9-12,15,18,21-22,24-25,28,31,34-35,37-38,50,52,58,66,81-82H,5,7-8,13-14,16-17,19-20,23,26-27,29-30H2,1-4H3,(H3-,67,68,69,70,71,72,73,74,75,83,84)/p+1/t35-,37+,50-,52-,58-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-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]-N-[(1R)-1-[7-(2-ethylpyrazol-3-yl)-1H-indazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-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]-N-[(1R)-1-[7-(2-ethylpyrazol-3-yl)-1H-indazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1193.33 g/mol, XLogP of 7.05, 17 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-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-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]-N-[(1R)-1-[7-(2-ethylpyrazol-3-yl)-1H-indazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 176976745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).