(2S,4R)-1-[(2S)-2-[[2-[(2R)-4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]morpholin-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C61H70F3N9O7 — CID 170699694

About (2S,4R)-1-[(2S)-2-[[2-[(2R)-4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]morpholin-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[(2R)-4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]morpholin-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170699694) has the molecular formula C61H70F3N9O7 and a molecular weight of 1098.28 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[(2R)-4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]morpholin-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[(2R)-4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]morpholin-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170699694
• Molecular Formula: C61H70F3N9O7
• Molecular Weight: 1098.28 g/mol
• Exact Mass: 1097.54
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[(2R)-4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]morpholin-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCO[C@H](CC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)c7ccc(-c8ccccc8F)cc7)C(C)(C)C)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C61H70F3N9O7/c1-6-43-48(63)18-15-37-23-40(74)24-45(51(37)43)53-52(64)54-46(27-65-53)56(72-28-38-16-17-39(29-72)67-38)70-59(69-54)80-33-61(19-20-61)32-71-21-22-79-42(31-71)26-50(76)68-55(60(3,4)5)58(78)73-30-41(75)25-49(73)57(77)66-34(2)35-11-13-36(14-12-35)44-9-7-8-10-47(44)62/h7-15,18,23-24,27,34,38-39,41-42,49,55,67,74-75H,6,16-17,19-22,25-26,28-33H2,1-5H3,(H,66,77)(H,68,76)/t34-,38?,39?,41+,42+,49-,55+/m0/s1
• InChIKey: JELXYUNWQFSOKD-DGIBTMDJSA-N
• XLogP: 7.76
• TPSA: 194.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.28
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[(2R)-4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]morpholin-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[(2R)-4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]morpholin-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170699694) is (2S,4R)-1-[(2S)-2-[[2-[(2R)-4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]morpholin-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[(2R)-4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]morpholin-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[(2R)-4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]morpholin-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCO[C@H](CC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)c7ccc(-c8ccccc8F)cc7)C(C)(C)C)C6)CC5)nc4c3F)c12.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[(2R)-4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]morpholin-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is JELXYUNWQFSOKD-DGIBTMDJSA-N. The full InChI is InChI=1S/C61H70F3N9O7/c1-6-43-48(63)18-15-37-23-40(74)24-45(51(37)43)53-52(64)54-46(27-65-53)56(72-28-38-16-17-39(29-72)67-38)70-59(69-54)80-33-61(19-20-61)32-71-21-22-79-42(31-71)26-50(76)68-55(60(3,4)5)58(78)73-30-41(75)25-49(73)57(77)66-34(2)35-11-13-36(14-12-35)44-9-7-8-10-47(44)62/h7-15,18,23-24,27,34,38-39,41-42,49,55,67,74-75H,6,16-17,19-22,25-26,28-33H2,1-5H3,(H,66,77)(H,68,76)/t34-,38?,39?,41+,42+,49-,55+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[(2R)-4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]morpholin-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[(2R)-4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]morpholin-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1098.28 g/mol, XLogP of 7.76, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[(2R)-4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]morpholin-2-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170699694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).