(2S,4R)-1-[(2S)-2-[[4-[[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)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C61H63F4N9O8 — CID 170955292

About (2S,4R)-1-[(2S)-2-[[4-[[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)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[4-[[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)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170955292) has the molecular formula C61H63F4N9O8 and a molecular weight of 1126.22 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[4-[[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)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[4-[[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)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170955292
• Molecular Formula: C61H63F4N9O8
• Molecular Weight: 1126.22 g/mol
• Exact Mass: 1125.47
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[4-[[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)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CO)c2ccc(-c3c(F)cc(F)cc3F)cc2)C(C)C)cc1
• InChI: InChI=1S/C61H63F4N9O8/c1-30(2)54(60(79)74-27-40(76)21-50(74)59(78)68-49(28-75)34-10-12-35(13-11-34)52-46(64)18-37(62)19-47(52)65)69-58(77)36-6-4-32(5-7-36)29-81-56-53(51-31(3)45(63)23-48-44(51)25-67-72-48)42(33-8-9-33)22-43-55(56)70-61(82-41-14-16-80-17-15-41)71-57(43)73-26-38-20-39(73)24-66-38/h4-7,10-13,18-19,22-23,25,30,33,38-41,49-50,54,66,75-76H,8-9,14-17,20-21,24,26-29H2,1-3H3,(H,67,72)(H,68,78)(H,69,77)/t38-,39-,40+,49-,50-,54-/m0/s1
• InChIKey: GVUFQWUVIOYKBK-BSXLUMKOSA-N
• XLogP: 7.84
• TPSA: 216.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1126.22
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[[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)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[[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)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170955292) is (2S,4R)-1-[(2S)-2-[[4-[[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)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[4-[[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)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[4-[[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)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CO)c2ccc(-c3c(F)cc(F)cc3F)cc2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[4-[[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)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is GVUFQWUVIOYKBK-BSXLUMKOSA-N. The full InChI is InChI=1S/C61H63F4N9O8/c1-30(2)54(60(79)74-27-40(76)21-50(74)59(78)68-49(28-75)34-10-12-35(13-11-34)52-46(64)18-37(62)19-47(52)65)69-58(77)36-6-4-32(5-7-36)29-81-56-53(51-31(3)45(63)23-48-44(51)25-67-72-48)42(33-8-9-33)22-43-55(56)70-61(82-41-14-16-80-17-15-41)71-57(43)73-26-38-20-39(73)24-66-38/h4-7,10-13,18-19,22-23,25,30,33,38-41,49-50,54,66,75-76H,8-9,14-17,20-21,24,26-29H2,1-3H3,(H,67,72)(H,68,78)(H,69,77)/t38-,39-,40+,49-,50-,54-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[4-[[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)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[4-[[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)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1126.22 g/mol, XLogP of 7.84, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[4-[[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)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).