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

C59H59ClF4N12O6 — CID 170955914

IUPAC(2S)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C(F)(F)F)cc2c(N3CC4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn([C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)c3ccc(-c4ccncc4Cl)cc3)C(C)C)nn2)cc1
InChIInChI=1S/C59H59ClF4N12O6/c1-31(2)53(57(79)74-18-4-5-49(74)56(78)68-48(29-77)36-12-10-34(11-13-36)40-14-17-65-26-44(40)60)76-28-47(72-73-76)35-8-6-33(7-9-35)30-81-54-51(50-32(3)45(61)23-46-42(50)25-67-71-46)43(59(62,63)64)22-41-52(54)69-58(82-39-15-19-80-20-16-39)70-55(41)75-27-37-21-38(75)24-66-37/h6-14,17,22-23,25-26,28,31,37-39,48-49,53,66,77H,4-5,15-16,18-21,24,27,29-30H2,1-3H3,(H,67,71)(H,68,78)/t37?,38-,48-,49-,53-/m0/s1
InChIKeyWKKWAODVFRDCHH-HUROKKHBSA-N
MW1143.64 g/mol
LogP9.34
Rot. Bonds16

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

(2S)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 170955914) has the molecular formula C59H59ClF4N12O6 and a molecular weight of 1143.64 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID170955914
Molecular FormulaC59H59ClF4N12O6
Molecular Weight1143.64 g/mol
Exact Mass1142.43
IUPAC Name(2S)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C(F)(F)F)cc2c(N3CC4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn([C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)c3ccc(-c4ccncc4Cl)cc3)C(C)C)nn2)cc1
InChIInChI=1S/C59H59ClF4N12O6/c1-31(2)53(57(79)74-18-4-5-49(74)56(78)68-48(29-77)36-12-10-34(11-13-36)40-14-17-65-26-44(40)60)76-28-47(72-73-76)35-8-6-33(7-9-35)30-81-54-51(50-32(3)45(61)23-46-42(50)25-67-71-46)43(59(62,63)64)22-41-52(54)69-58(82-39-15-19-80-20-16-39)70-55(41)75-27-37-21-38(75)24-66-37/h6-14,17,22-23,25-26,28,31,37-39,48-49,53,66,77H,4-5,15-16,18-21,24,27,29-30H2,1-3H3,(H,67,71)(H,68,78)/t37?,38-,48-,49-,53-/m0/s1
InChIKeyWKKWAODVFRDCHH-HUROKKHBSA-N
XLogP9.34
TPSA210.66 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.64
LogP ≤ 59.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 170955914) is (2S)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide is Cc1c(F)cc2[nH]ncc2c1-c1c(C(F)(F)F)cc2c(N3CC4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn([C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)c3ccc(-c4ccncc4Cl)cc3)C(C)C)nn2)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is WKKWAODVFRDCHH-HUROKKHBSA-N. The full InChI is InChI=1S/C59H59ClF4N12O6/c1-31(2)53(57(79)74-18-4-5-49(74)56(78)68-48(29-77)36-12-10-34(11-13-36)40-14-17-65-26-44(40)60)76-28-47(72-73-76)35-8-6-33(7-9-35)30-81-54-51(50-32(3)45(61)23-46-42(50)25-67-71-46)43(59(62,63)64)22-41-52(54)69-58(82-39-15-19-80-20-16-39)70-55(41)75-27-37-21-38(75)24-66-37/h6-14,17,22-23,25-26,28,31,37-39,48-49,53,66,77H,4-5,15-16,18-21,24,27,29-30H2,1-3H3,(H,67,71)(H,68,78)/t37?,38-,48-,49-,53-/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1143.64 g/mol, XLogP of 9.34, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[4-[4-[[4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).