4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazoline;ethane;N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde

C63H76F4N12O6 — CID 170956225

IUPAC4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazoline;ethane;N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde
SMILESCC.CC1CCCN1C=O.CO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C(F)(F)F)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn(C(C)C(C)C)nn4)cc3)c2n1.Cc1ncccc1-c1ccc(C(CO)NC=O)cc1
InChIInChI=1S/C40H43F4N9O3.C15H16N2O2.C6H11NO.C2H6/c1-20(2)23(5)53-17-33(50-51-53)25-9-7-24(8-10-25)19-55-37-35(34-22(4)31(41)13-32-29(34)15-46-49-32)30(40(42,43)44)12-28-36(37)47-39(56-18-21(3)54-6)48-38(28)52-16-26-11-27(52)14-45-26;1-11-14(3-2-8-16-11)12-4-6-13(7-5-12)15(9-18)17-10-19;1-6-3-2-4-7(6)5-8;1-2/h7-10,12-13,15,17,20-21,23,26-27,45H,11,14,16,18-19H2,1-6H3,(H,46,49);2-8,10,15,18H,9H2,1H3,(H,17,19);5-6H,2-4H2,1H3;1-2H3/t21-,23?,26?,27?;;;/m0.../s1
InChIKeyUJQSVZIUCKIPGY-GULXAHLSSA-N
MW1173.37 g/mol
LogP11.15
Rot. Bonds18

About 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazoline;ethane;N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde

4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazoline;ethane;N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde (PubChem CID 170956225) has the molecular formula C63H76F4N12O6 and a molecular weight of 1173.37 g/mol. Its IUPAC name is 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazoline;ethane;N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazoline;ethane;N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde
PubChem CID170956225
Molecular FormulaC63H76F4N12O6
Molecular Weight1173.37 g/mol
Exact Mass1172.59
IUPAC Name4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazoline;ethane;N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde
SMILESCC.CC1CCCN1C=O.CO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C(F)(F)F)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn(C(C)C(C)C)nn4)cc3)c2n1.Cc1ncccc1-c1ccc(C(CO)NC=O)cc1
InChIInChI=1S/C40H43F4N9O3.C15H16N2O2.C6H11NO.C2H6/c1-20(2)23(5)53-17-33(50-51-53)25-9-7-24(8-10-25)19-55-37-35(34-22(4)31(41)13-32-29(34)15-46-49-32)30(40(42,43)44)12-28-36(37)47-39(56-18-21(3)54-6)48-38(28)52-16-26-11-27(52)14-45-26;1-11-14(3-2-8-16-11)12-4-6-13(7-5-12)15(9-18)17-10-19;1-6-3-2-4-7(6)5-8;1-2/h7-10,12-13,15,17,20-21,23,26-27,45H,11,14,16,18-19H2,1-6H3,(H,46,49);2-8,10,15,18H,9H2,1H3,(H,17,19);5-6H,2-4H2,1H3;1-2H3/t21-,23?,26?,27?;;;/m0.../s1
InChIKeyUJQSVZIUCKIPGY-GULXAHLSSA-N
XLogP11.15
TPSA210.66 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.37
LogP ≤ 511.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazoline;ethane;N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Setidegrasib
CID 164875418
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 171604336
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

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazoline;ethane;N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde?
The IUPAC name of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazoline;ethane;N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde (CID 170956225) is 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazoline;ethane;N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazoline;ethane;N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde?
The canonical SMILES for 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazoline;ethane;N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde is CC.CC1CCCN1C=O.CO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C(F)(F)F)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn(C(C)C(C)C)nn4)cc3)c2n1.Cc1ncccc1-c1ccc(C(CO)NC=O)cc1.
What is the InChIKey of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazoline;ethane;N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde?
The InChIKey is UJQSVZIUCKIPGY-GULXAHLSSA-N. The full InChI is InChI=1S/C40H43F4N9O3.C15H16N2O2.C6H11NO.C2H6/c1-20(2)23(5)53-17-33(50-51-53)25-9-7-24(8-10-25)19-55-37-35(34-22(4)31(41)13-32-29(34)15-46-49-32)30(40(42,43)44)12-28-36(37)47-39(56-18-21(3)54-6)48-38(28)52-16-26-11-27(52)14-45-26;1-11-14(3-2-8-16-11)12-4-6-13(7-5-12)15(9-18)17-10-19;1-6-3-2-4-7(6)5-8;1-2/h7-10,12-13,15,17,20-21,23,26-27,45H,11,14,16,18-19H2,1-6H3,(H,46,49);2-8,10,15,18H,9H2,1H3,(H,17,19);5-6H,2-4H2,1H3;1-2H3/t21-,23?,26?,27?;;;/m0.../s1.
What are the key properties of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazoline;ethane;N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde?
4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazoline;ethane;N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde has a molecular weight of 1173.37 g/mol, XLogP of 11.15, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-(3-methylbutan-2-yl)triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazoline;ethane;N-[2-hydroxy-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]formamide;2-methylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 170956225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).