(2S)-1-[[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]-N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-2-carboxamide

C61H70F3N9O6 — CID 170699717

About (2S)-1-[[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]-N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-2-carboxamide

(2S)-1-[[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]-N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-2-carboxamide (PubChem CID 170699717) has the molecular formula C61H70F3N9O6 and a molecular weight of 1082.28 g/mol. Its IUPAC name is (2S)-1-[[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]-N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[[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]-N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-2-carboxamide
• PubChem CID: 170699717
• Molecular Formula: C61H70F3N9O6
• Molecular Weight: 1082.28 g/mol
• Exact Mass: 1081.54
• IUPAC Name: (2S)-1-[[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]-N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-2-carboxamide
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCCC[C@H]6C(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(-c7ccccc7F)cc6)C(C)(C)C)CC5)nc4c3F)c12
• InChI: InChI=1S/C61H70F3N9O6/c1-6-42-47(63)21-18-37-25-40(74)26-44(50(37)42)52-51(64)53-45(28-65-52)55(72-29-38-19-20-39(30-72)67-38)70-59(68-53)79-33-61(22-23-61)32-71-24-10-9-13-48(71)56(76)69-54(60(3,4)5)58(78)73-31-41(75)27-49(73)57(77)66-34(2)35-14-16-36(17-15-35)43-11-7-8-12-46(43)62/h7-8,11-12,14-18,21,25-26,28,34,38-39,41,48-49,54,67,74-75H,6,9-10,13,19-20,22-24,27,29-33H2,1-5H3,(H,66,77)(H,69,76)/t34-,38?,39?,41+,48-,49-,54+/m0/s1
• InChIKey: QVZXBUYMPNBIIV-XKWQNNNXSA-N
• XLogP: 8.52
• TPSA: 185.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.28
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[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]-N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-2-carboxamide?

The IUPAC name of (2S)-1-[[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]-N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-2-carboxamide (CID 170699717) is (2S)-1-[[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]-N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[[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]-N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-2-carboxamide?

The canonical SMILES for (2S)-1-[[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]-N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-2-carboxamide is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCCC[C@H]6C(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(-c7ccccc7F)cc6)C(C)(C)C)CC5)nc4c3F)c12.

What is the InChIKey of (2S)-1-[[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]-N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-2-carboxamide?

The InChIKey is QVZXBUYMPNBIIV-XKWQNNNXSA-N. The full InChI is InChI=1S/C61H70F3N9O6/c1-6-42-47(63)21-18-37-25-40(74)26-44(50(37)42)52-51(64)53-45(28-65-52)55(72-29-38-19-20-39(30-72)67-38)70-59(68-53)79-33-61(22-23-61)32-71-24-10-9-13-48(71)56(76)69-54(60(3,4)5)58(78)73-31-41(75)27-49(73)57(77)66-34(2)35-14-16-36(17-15-35)43-11-7-8-12-46(43)62/h7-8,11-12,14-18,21,25-26,28,34,38-39,41,48-49,54,67,74-75H,6,9-10,13,19-20,22-24,27,29-33H2,1-5H3,(H,66,77)(H,69,76)/t34-,38?,39?,41+,48-,49-,54+/m0/s1.

What are the key properties of (2S)-1-[[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]-N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-2-carboxamide?

(2S)-1-[[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]-N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-2-carboxamide has a molecular weight of 1082.28 g/mol, XLogP of 8.52, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[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]-N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 170699717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).