(2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C62H63F3N10O7 — CID 170954821

About (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170954821) has the molecular formula C62H63F3N10O7 and a molecular weight of 1117.24 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170954821
• Molecular Formula: C62H63F3N10O7
• Molecular Weight: 1117.24 g/mol
• Exact Mass: 1116.48
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6C[C@H]5CN6)nc(OC5CCOCC5)nc4c3OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6cccc(F)c6F)cc5)C(C)C)nn4)cc3)c12
• InChI: InChI=1S/C62H63F3N10O7/c1-5-45-49(63)18-17-39-23-42(76)25-47(53(39)45)55-58(56-48(28-67-55)59(73-29-40-24-41(73)27-66-40)70-62(69-56)82-44-19-21-80-22-20-44)81-32-35-9-11-38(12-10-35)51-31-75(72-71-51)57(33(2)3)61(79)74-30-43(77)26-52(74)60(78)68-34(4)36-13-15-37(16-14-36)46-7-6-8-50(64)54(46)65/h6-18,23,25,28,31,33-34,40-41,43-44,52,57,66,76-77H,5,19-22,24,26-27,29-30,32H2,1-4H3,(H,68,78)/t34-,40-,41-,43+,52-,57-/m0/s1
• InChIKey: OJFKJODNCATSLA-OIBCUYKOSA-N
• XLogP: 9.18
• TPSA: 202.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.24
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170954821) is (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6C[C@H]5CN6)nc(OC5CCOCC5)nc4c3OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6cccc(F)c6F)cc5)C(C)C)nn4)cc3)c12.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is OJFKJODNCATSLA-OIBCUYKOSA-N. The full InChI is InChI=1S/C62H63F3N10O7/c1-5-45-49(63)18-17-39-23-42(76)25-47(53(39)45)55-58(56-48(28-67-55)59(73-29-40-24-41(73)27-66-40)70-62(69-56)82-44-19-21-80-22-20-44)81-32-35-9-11-38(12-10-35)51-31-75(72-71-51)57(33(2)3)61(79)74-30-43(77)26-52(74)60(78)68-34(4)36-13-15-37(16-14-36)46-7-6-8-50(64)54(46)65/h6-18,23,25,28,31,33-34,40-41,43-44,52,57,66,76-77H,5,19-22,24,26-27,29-30,32H2,1-4H3,(H,68,78)/t34-,40-,41-,43+,52-,57-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1117.24 g/mol, XLogP of 9.18, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170954821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).