(2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

C₆₄H₅₅F₂N₁₃O₇ — CID 144912177

About (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 144912177) has the molecular formula C₆₄H₅₅F₂N₁₃O₇ and a molecular weight of 1156.22 g/mol. Its IUPAC name is (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 144912177
• Molecular Formula: C₆₄H₅₅F₂N₁₃O₇
• Molecular Weight: 1156.22 g/mol
• Exact Mass: 1155.43
• IUPAC Name: (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3cccc(-c4ncc(Nc5ccc6c(c5)c(C(C)=O)cn6CC(=O)N5C[C@H](F)C[C@H]5C(=O)Nc5ccc(OCc6ccccc6)cn5)cn4)c3c2)c2ccc(Nc3cncnc3)cc12
• InChI: InChI=1S/C64H55F2N13O7/c1-37(80)53-31-76(55-16-13-43(22-51(53)55)72-46-24-67-36-68-25-46)33-60(82)78-29-41(65)19-57(78)63(84)74-45-12-11-40-9-6-10-49(50(40)21-45)62-70-26-47(27-71-62)73-44-14-17-56-52(23-44)54(38(2)81)32-77(56)34-61(83)79-30-42(66)20-58(79)64(85)75-59-18-15-48(28-69-59)86-35-39-7-4-3-5-8-39/h3-18,21-28,31-32,36,41-42,57-58,72-73H,19-20,29-30,33-35H2,1-2H3,(H,74,84)(H,69,75,85)/t41-,42-,57+,58+/m1/s1
• InChIKey: RXXCFKYHRMDUQD-GURKCMSLSA-N
• XLogP: 10.02
• TPSA: 240.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.22
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 144912177) is (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3cccc(-c4ncc(Nc5ccc6c(c5)c(C(C)=O)cn6CC(=O)N5C[C@H](F)C[C@H]5C(=O)Nc5ccc(OCc6ccccc6)cn5)cn4)c3c2)c2ccc(Nc3cncnc3)cc12.

What is the InChIKey of (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is RXXCFKYHRMDUQD-GURKCMSLSA-N. The full InChI is InChI=1S/C64H55F2N13O7/c1-37(80)53-31-76(55-16-13-43(22-51(53)55)72-46-24-67-36-68-25-46)33-60(82)78-29-41(65)19-57(78)63(84)74-45-12-11-40-9-6-10-49(50(40)21-45)62-70-26-47(27-71-62)73-44-14-17-56-52(23-44)54(38(2)81)32-77(56)34-61(83)79-30-42(66)20-58(79)64(85)75-59-18-15-48(28-69-59)86-35-39-7-4-3-5-8-39/h3-18,21-28,31-32,36,41-42,57-58,72-73H,19-20,29-30,33-35H2,1-2H3,(H,74,84)(H,69,75,85)/t41-,42-,57+,58+/m1/s1.

What are the key properties of (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 1156.22 g/mol, XLogP of 10.02, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[8-[5-[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(5-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]amino]pyrimidin-2-yl]naphthalen-2-yl]-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 144912177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144912177 — identifiers, structure, computed properties (public domain)

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