(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C27H26FN7O3 — CID 118322546

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 118322546) has the molecular formula C27H26FN7O3 and a molecular weight of 515.55 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 118322546
• Molecular Formula: C27H26FN7O3
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.21
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccnc2)c2ccc(Nc3cncnc3)cc12
• InChI: InChI=1S/C27H26FN7O3/c1-17(36)23-14-34(24-5-4-20(8-22(23)24)33-21-11-30-16-31-12-21)15-26(37)35-13-19(28)7-25(35)27(38)32-10-18-3-2-6-29-9-18/h2-6,8-9,11-12,14,16,19,25,33H,7,10,13,15H2,1H3,(H,32,38)/t19-,25+/m1/s1
• InChIKey: BFIHQPVUURUCOH-CLOONOSVSA-N
• XLogP: 3.03
• TPSA: 122.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 118322546) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccnc2)c2ccc(Nc3cncnc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is BFIHQPVUURUCOH-CLOONOSVSA-N. The full InChI is InChI=1S/C27H26FN7O3/c1-17(36)23-14-34(24-5-4-20(8-22(23)24)33-21-11-30-16-31-12-21)15-26(37)35-13-19(28)7-25(35)27(38)32-10-18-3-2-6-29-9-18/h2-6,8-9,11-12,14,16,19,25,33H,7,10,13,15H2,1H3,(H,32,38)/t19-,25+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 515.55 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118322546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).