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

C29H30FN9O4 — CID 118322627

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

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 118322627) has the molecular formula C29H30FN9O4 and a molecular weight of 587.62 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 118322627
• Molecular Formula: C29H30FN9O4
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.24
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(c3ccn(C)n3)C2=O)c2ccc(Nc3cncnc3)cc12
• InChI: InChI=1S/C29H30FN9O4/c1-17(40)22-14-37(24-4-3-19(10-21(22)24)33-20-11-31-16-32-12-20)15-27(41)39-13-18(30)9-25(39)28(42)34-23-5-8-38(29(23)43)26-6-7-36(2)35-26/h3-4,6-7,10-12,14,16,18,23,25,33H,5,8-9,13,15H2,1-2H3,(H,34,42)/t18-,23?,25+/m1/s1
• InChIKey: CUJFHVUQADDZQW-IJMIUMFMSA-N
• XLogP: 1.97
• TPSA: 147.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide (CID 118322627) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]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-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(c3ccn(C)n3)C2=O)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-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is CUJFHVUQADDZQW-IJMIUMFMSA-N. The full InChI is InChI=1S/C29H30FN9O4/c1-17(40)22-14-37(24-4-3-19(10-21(22)24)33-20-11-31-16-32-12-20)15-27(41)39-13-18(30)9-25(39)28(42)34-23-5-8-38(29(23)43)26-6-7-36(2)35-26/h3-4,6-7,10-12,14,16,18,23,25,33H,5,8-9,13,15H2,1-2H3,(H,34,42)/t18-,23?,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-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 587.62 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-[1-(1-methylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118322627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).