(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide

C32H31FN6O3 — CID 126643432

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCc2ccccc2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C32H31FN6O3/c1-20-12-30-35-15-24(16-39(30)36-20)23-8-9-28-26(13-23)27(21(2)40)18-37(28)19-31(41)38-17-25(33)14-29(38)32(42)34-11-10-22-6-4-3-5-7-22/h3-9,12-13,15-16,18,25,29H,10-11,14,17,19H2,1-2H3,(H,34,42)/t25-,29+/m1/s1
InChIKeyXDHCQFXZOSNBJA-IRPSRAIASA-N
MW566.64 g/mol
LogP4.16
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide (PubChem CID 126643432) has the molecular formula C32H31FN6O3 and a molecular weight of 566.64 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide
PubChem CID126643432
Molecular FormulaC32H31FN6O3
Molecular Weight566.64 g/mol
Exact Mass566.24
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCc2ccccc2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C32H31FN6O3/c1-20-12-30-35-15-24(16-39(30)36-20)23-8-9-28-26(13-23)27(21(2)40)18-37(28)19-31(41)38-17-25(33)14-29(38)32(42)34-11-10-22-6-4-3-5-7-22/h3-9,12-13,15-16,18,25,29H,10-11,14,17,19H2,1-2H3,(H,34,42)/t25-,29+/m1/s1
InChIKeyXDHCQFXZOSNBJA-IRPSRAIASA-N
XLogP4.16
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.64
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide (CID 126643432) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCc2ccccc2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
The InChIKey is XDHCQFXZOSNBJA-IRPSRAIASA-N. The full InChI is InChI=1S/C32H31FN6O3/c1-20-12-30-35-15-24(16-39(30)36-20)23-8-9-28-26(13-23)27(21(2)40)18-37(28)19-31(41)38-17-25(33)14-29(38)32(42)34-11-10-22-6-4-3-5-7-22/h3-9,12-13,15-16,18,25,29H,10-11,14,17,19H2,1-2H3,(H,34,42)/t25-,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide has a molecular weight of 566.64 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126643432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).