(2S,4R)-1-[(2S)-2-[4-[4-[[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylpyridazin-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C61H66FN13O7 — CID 170954766

IUPAC(2S,4R)-1-[(2S)-2-[4-[4-[[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylpyridazin-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccnnc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)cc3)nn2)cc1
InChIInChI=1S/C61H66FN13O7/c1-32(2)56(60(79)74-28-42(77)22-51(74)59(78)66-50(30-76)38-11-13-39(14-12-38)54-33(3)15-18-64-71-54)75-29-49(70-72-75)37-7-5-35(6-8-37)31-81-57-53(52-34(4)47(62)24-48-46(52)26-65-69-48)44(36-9-10-36)23-45-55(57)67-61(82-43-16-19-80-20-17-43)68-58(45)73-27-40-21-41(73)25-63-40/h5-8,11-15,18,23-24,26,29,32,36,40-43,50-51,56,63,76-77H,9-10,16-17,19-22,25,27-28,30-31H2,1-4H3,(H,65,69)(H,66,78)/t40-,41-,42+,50-,51-,56-/m0/s1
InChIKeyWNIHVZJZFSQVPB-UQYKNXAQSA-N
MW1112.28 g/mol
LogP7.22
Rot. Bonds17

About (2S,4R)-1-[(2S)-2-[4-[4-[[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylpyridazin-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylpyridazin-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170954766) has the molecular formula C61H66FN13O7 and a molecular weight of 1112.28 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylpyridazin-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[4-[4-[[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylpyridazin-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID170954766
Molecular FormulaC61H66FN13O7
Molecular Weight1112.28 g/mol
Exact Mass1111.52
IUPAC Name(2S,4R)-1-[(2S)-2-[4-[4-[[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylpyridazin-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccnnc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)cc3)nn2)cc1
InChIInChI=1S/C61H66FN13O7/c1-32(2)56(60(79)74-28-42(77)22-51(74)59(78)66-50(30-76)38-11-13-39(14-12-38)54-33(3)15-18-64-71-54)75-29-49(70-72-75)37-7-5-35(6-8-37)31-81-57-53(52-34(4)47(62)24-48-46(52)26-65-69-48)44(36-9-10-36)23-45-55(57)67-61(82-43-16-19-80-20-17-43)68-58(45)73-27-40-21-41(73)25-63-40/h5-8,11-15,18,23-24,26,29,32,36,40-43,50-51,56,63,76-77H,9-10,16-17,19-22,25,27-28,30-31H2,1-4H3,(H,65,69)(H,66,78)/t40-,41-,42+,50-,51-,56-/m0/s1
InChIKeyWNIHVZJZFSQVPB-UQYKNXAQSA-N
XLogP7.22
TPSA243.78 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.28
LogP ≤ 57.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze (2S,4R)-1-[(2S)-2-[4-[4-[[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylpyridazin-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-[4-[4-[[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylpyridazin-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylpyridazin-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170954766) is (2S,4R)-1-[(2S)-2-[4-[4-[[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylpyridazin-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylpyridazin-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylpyridazin-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ccnnc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)cc3)nn2)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylpyridazin-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is WNIHVZJZFSQVPB-UQYKNXAQSA-N. The full InChI is InChI=1S/C61H66FN13O7/c1-32(2)56(60(79)74-28-42(77)22-51(74)59(78)66-50(30-76)38-11-13-39(14-12-38)54-33(3)15-18-64-71-54)75-29-49(70-72-75)37-7-5-35(6-8-37)31-81-57-53(52-34(4)47(62)24-48-46(52)26-65-69-48)44(36-9-10-36)23-45-55(57)67-61(82-43-16-19-80-20-17-43)68-58(45)73-27-40-21-41(73)25-63-40/h5-8,11-15,18,23-24,26,29,32,36,40-43,50-51,56,63,76-77H,9-10,16-17,19-22,25,27-28,30-31H2,1-4H3,(H,65,69)(H,66,78)/t40-,41-,42+,50-,51-,56-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylpyridazin-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[4-[4-[[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylpyridazin-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1112.28 g/mol, XLogP of 7.22, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[4-[4-[[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methylpyridazin-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170954766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).