(2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C61H64ClFN12O7 — CID 170954754

IUPAC(2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(Cl)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)cc3)nn2)cc1
InChIInChI=1S/C61H64ClFN12O7/c1-32(2)56(60(79)74-28-41(77)22-51(74)59(78)67-50(30-76)38-14-12-35(13-15-38)43-5-4-18-64-33(43)3)75-29-49(71-72-75)37-8-6-34(7-9-37)31-81-57-53(52-46-26-66-70-48(46)24-47(63)54(52)62)44(36-10-11-36)23-45-55(57)68-61(82-42-16-19-80-20-17-42)69-58(45)73-27-39-21-40(73)25-65-39/h4-9,12-15,18,23-24,26,29,32,36,39-42,50-51,56,65,76-77H,10-11,16-17,19-22,25,27-28,30-31H2,1-3H3,(H,66,70)(H,67,78)/t39-,40-,41+,50-,51-,56-/m0/s1
InChIKeyYKHCYOFJOSSLQW-BNCKRQCTSA-N
MW1131.71 g/mol
LogP8.17
Rot. Bonds17

About (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170954754) has the molecular formula C61H64ClFN12O7 and a molecular weight of 1131.71 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID170954754
Molecular FormulaC61H64ClFN12O7
Molecular Weight1131.71 g/mol
Exact Mass1130.47
IUPAC Name(2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(Cl)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)cc3)nn2)cc1
InChIInChI=1S/C61H64ClFN12O7/c1-32(2)56(60(79)74-28-41(77)22-51(74)59(78)67-50(30-76)38-14-12-35(13-15-38)43-5-4-18-64-33(43)3)75-29-49(71-72-75)37-8-6-34(7-9-37)31-81-57-53(52-46-26-66-70-48(46)24-47(63)54(52)62)44(36-10-11-36)23-45-55(57)68-61(82-42-16-19-80-20-17-42)69-58(45)73-27-39-21-40(73)25-65-39/h4-9,12-15,18,23-24,26,29,32,36,39-42,50-51,56,65,76-77H,10-11,16-17,19-22,25,27-28,30-31H2,1-3H3,(H,66,70)(H,67,78)/t39-,40-,41+,50-,51-,56-/m0/s1
InChIKeyYKHCYOFJOSSLQW-BNCKRQCTSA-N
XLogP8.17
TPSA230.89 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.71
LogP ≤ 58.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)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-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170954754) is (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(Cl)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-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is YKHCYOFJOSSLQW-BNCKRQCTSA-N. The full InChI is InChI=1S/C61H64ClFN12O7/c1-32(2)56(60(79)74-28-41(77)22-51(74)59(78)67-50(30-76)38-14-12-35(13-15-38)43-5-4-18-64-33(43)3)75-29-49(71-72-75)37-8-6-34(7-9-37)31-81-57-53(52-46-26-66-70-48(46)24-47(63)54(52)62)44(36-10-11-36)23-45-55(57)68-61(82-42-16-19-80-20-17-42)69-58(45)73-27-39-21-40(73)25-65-39/h4-9,12-15,18,23-24,26,29,32,36,39-42,50-51,56,65,76-77H,10-11,16-17,19-22,25,27-28,30-31H2,1-3H3,(H,66,70)(H,67,78)/t39-,40-,41+,50-,51-,56-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1131.71 g/mol, XLogP of 8.17, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[4-[4-[[7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170954754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).