(2S)-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]-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]pyrrolidine-2-carboxamide

C58H59F4N13O6 — CID 170954640

IUPAC(2S)-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]-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]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(-c4cncnc4)cc3)C(C)C)nn2)cc1
InChIInChI=1S/C58H59F4N13O6/c1-31(2)52(56(78)73-16-4-5-48(73)55(77)67-47(28-76)36-12-10-34(11-13-36)37-22-63-30-64-23-37)75-27-46(71-72-75)35-8-6-33(7-9-35)29-80-53-50(49-32(3)44(59)21-45-42(49)25-66-70-45)43(58(60,61)62)20-41-51(53)68-57(81-40-14-17-79-18-15-40)69-54(41)74-26-38-19-39(74)24-65-38/h6-13,20-23,25,27,30-31,38-40,47-48,52,65,76H,4-5,14-19,24,26,28-29H2,1-3H3,(H,66,70)(H,67,77)/t38?,39-,47-,48-,52-/m0/s1
InChIKeyLVRXVHMWRUFSHE-DHVBLPIFSA-N
MW1110.19 g/mol
LogP8.08
Rot. Bonds16

About (2S)-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]-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]pyrrolidine-2-carboxamide

(2S)-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]-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 170954640) has the molecular formula C58H59F4N13O6 and a molecular weight of 1110.19 g/mol. Its IUPAC name is (2S)-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]-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-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]-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID170954640
Molecular FormulaC58H59F4N13O6
Molecular Weight1110.19 g/mol
Exact Mass1109.46
IUPAC Name(2S)-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]-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]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(-c4cncnc4)cc3)C(C)C)nn2)cc1
InChIInChI=1S/C58H59F4N13O6/c1-31(2)52(56(78)73-16-4-5-48(73)55(77)67-47(28-76)36-12-10-34(11-13-36)37-22-63-30-64-23-37)75-27-46(71-72-75)35-8-6-33(7-9-35)29-80-53-50(49-32(3)44(59)21-45-42(49)25-66-70-45)43(58(60,61)62)20-41-51(53)68-57(81-40-14-17-79-18-15-40)69-54(41)74-26-38-19-39(74)24-65-38/h6-13,20-23,25,27,30-31,38-40,47-48,52,65,76H,4-5,14-19,24,26,28-29H2,1-3H3,(H,66,70)(H,67,77)/t38?,39-,47-,48-,52-/m0/s1
InChIKeyLVRXVHMWRUFSHE-DHVBLPIFSA-N
XLogP8.08
TPSA223.55 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.19
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (2S)-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]-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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]-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-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]-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 170954640) is (2S)-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]-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-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]-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-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]-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]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(-c4cncnc4)cc3)C(C)C)nn2)cc1.
What is the InChIKey of (2S)-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]-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is LVRXVHMWRUFSHE-DHVBLPIFSA-N. The full InChI is InChI=1S/C58H59F4N13O6/c1-31(2)52(56(78)73-16-4-5-48(73)55(77)67-47(28-76)36-12-10-34(11-13-36)37-22-63-30-64-23-37)75-27-46(71-72-75)35-8-6-33(7-9-35)29-80-53-50(49-32(3)44(59)21-45-42(49)25-66-70-45)43(58(60,61)62)20-41-51(53)68-57(81-40-14-17-79-18-15-40)69-54(41)74-26-38-19-39(74)24-65-38/h6-13,20-23,25,27,30-31,38-40,47-48,52,65,76H,4-5,14-19,24,26,28-29H2,1-3H3,(H,66,70)(H,67,77)/t38?,39-,47-,48-,52-/m0/s1.
What are the key properties of (2S)-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]-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
(2S)-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]-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1110.19 g/mol, XLogP of 8.08, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]-N-[(1R)-2-hydroxy-1-(4-pyrimidin-5-ylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170954640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).