(3R)-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-3-carboxamide

C61H70F3N9O6 — CID 170699738

About (3R)-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-3-carboxamide

(3R)-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-3-carboxamide (PubChem CID 170699738) has the molecular formula C61H70F3N9O6 and a molecular weight of 1082.28 g/mol. Its IUPAC name is (3R)-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-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-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-3-carboxamide
• PubChem CID: 170699738
• Molecular Formula: C61H70F3N9O6
• Molecular Weight: 1082.28 g/mol
• Exact Mass: 1081.54
• IUPAC Name: (3R)-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-3-carboxamide
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC[C@@H](C(=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/C61H70F3N9O6/c1-6-43-48(63)20-17-37-24-41(74)25-45(50(37)43)52-51(64)53-46(27-65-52)55(72-29-39-18-19-40(30-72)67-39)70-59(68-53)79-33-61(21-22-61)32-71-23-9-10-38(28-71)56(76)69-54(60(3,4)5)58(78)73-31-42(75)26-49(73)57(77)66-34(2)35-13-15-36(16-14-35)44-11-7-8-12-47(44)62/h7-8,11-17,20,24-25,27,34,38-40,42,49,54,67,74-75H,6,9-10,18-19,21-23,26,28-33H2,1-5H3,(H,66,77)(H,69,76)/t34-,38+,39?,40?,42+,49-,54+/m0/s1
• InChIKey: CIPUAVXZVLFCSN-YDJLXFAXSA-N
• XLogP: 8.38
• 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	8.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R)-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-3-carboxamide?

The IUPAC name of (3R)-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-3-carboxamide (CID 170699738) is (3R)-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-3-carboxamide.

What is the SMILES notation for (3R)-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-3-carboxamide?

The canonical SMILES for (3R)-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-3-carboxamide is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC[C@@H](C(=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 (3R)-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-3-carboxamide?

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

What are the key properties of (3R)-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-3-carboxamide?

(3R)-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-3-carboxamide has a molecular weight of 1082.28 g/mol, XLogP of 8.38, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-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-3-carboxamide is sourced from PubChem (CID 170699738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).