N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;ethane

C59H65ClF4N12O6 — CID 170955347

IUPACN-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;ethane
SMILESCC.COCCOc1nc(N2CC3CC2CN3)c2cc(C(F)(F)F)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(C4CN(C(C(=O)N5CCCC5C(=O)NC(CO)c5ccc(-c6cnccc6Cl)cc5)C(C)C)N=N4)cc3)c2n1
InChIInChI=1S/C57H59ClF4N12O6.C2H6/c1-30(2)51(55(77)72-17-5-6-47(72)54(76)66-46(28-75)35-13-11-33(12-14-35)39-24-63-16-15-42(39)58)74-27-45(70-71-74)34-9-7-32(8-10-34)29-80-52-49(48-31(3)43(59)22-44-40(48)25-65-69-44)41(57(60,61)62)21-38-50(52)67-56(79-19-18-78-4)68-53(38)73-26-36-20-37(73)23-64-36;1-2/h7-16,21-22,24-25,30,36-37,45-47,51,64,75H,5-6,17-20,23,26-29H2,1-4H3,(H,65,69)(H,66,76);1-2H3
InChIKeyCLGZJAFUJOSZLE-UHFFFAOYSA-N
MW1149.69 g/mol
LogP10.13
Rot. Bonds18

About N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;ethane

N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;ethane (PubChem CID 170955347) has the molecular formula C59H65ClF4N12O6 and a molecular weight of 1149.69 g/mol. Its IUPAC name is N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;ethane
PubChem CID170955347
Molecular FormulaC59H65ClF4N12O6
Molecular Weight1149.69 g/mol
Exact Mass1148.48
IUPAC NameN-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;ethane
SMILESCC.COCCOc1nc(N2CC3CC2CN3)c2cc(C(F)(F)F)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(C4CN(C(C(=O)N5CCCC5C(=O)NC(CO)c5ccc(-c6cnccc6Cl)cc5)C(C)C)N=N4)cc3)c2n1
InChIInChI=1S/C57H59ClF4N12O6.C2H6/c1-30(2)51(55(77)72-17-5-6-47(72)54(76)66-46(28-75)35-13-11-33(12-14-35)39-24-63-16-15-42(39)58)74-27-45(70-71-74)34-9-7-32(8-10-34)29-80-52-49(48-31(3)43(59)22-44-40(48)25-65-69-44)41(57(60,61)62)21-38-50(52)67-56(79-19-18-78-4)68-53(38)73-26-36-20-37(73)23-64-36;1-2/h7-16,21-22,24-25,30,36-37,45-47,51,64,75H,5-6,17-20,23,26-29H2,1-4H3,(H,65,69)(H,66,76);1-2H3
InChIKeyCLGZJAFUJOSZLE-UHFFFAOYSA-N
XLogP10.13
TPSA207.91 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.69
LogP ≤ 510.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;ethane 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 N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;ethane?
The IUPAC name of N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;ethane (CID 170955347) is N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;ethane.
What is the SMILES notation for N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;ethane?
The canonical SMILES for N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;ethane is CC.COCCOc1nc(N2CC3CC2CN3)c2cc(C(F)(F)F)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(C4CN(C(C(=O)N5CCCC5C(=O)NC(CO)c5ccc(-c6cnccc6Cl)cc5)C(C)C)N=N4)cc3)c2n1.
What is the InChIKey of N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;ethane?
The InChIKey is CLGZJAFUJOSZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H59ClF4N12O6.C2H6/c1-30(2)51(55(77)72-17-5-6-47(72)54(76)66-46(28-75)35-13-11-33(12-14-35)39-24-63-16-15-42(39)58)74-27-45(70-71-74)34-9-7-32(8-10-34)29-80-52-49(48-31(3)43(59)22-44-40(48)25-65-69-44)41(57(60,61)62)21-38-50(52)67-56(79-19-18-78-4)68-53(38)73-26-36-20-37(73)23-64-36;1-2/h7-16,21-22,24-25,30,36-37,45-47,51,64,75H,5-6,17-20,23,26-29H2,1-4H3,(H,65,69)(H,66,76);1-2H3.
What are the key properties of N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;ethane?
N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;ethane has a molecular weight of 1149.69 g/mol, XLogP of 10.13, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]-1-[2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)-6-(trifluoromethyl)quinazolin-8-yl]oxymethyl]phenyl]-4,5-dihydrotriazol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 170955347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).