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

C33H33FN6O3 — CID 126643144

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCc2ccccc2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C33H33FN6O3/c1-21-13-31-36-16-25(17-40(31)37-21)24-10-11-29-27(14-24)28(22(2)41)19-38(29)20-32(42)39-18-26(34)15-30(39)33(43)35-12-6-9-23-7-4-3-5-8-23/h3-5,7-8,10-11,13-14,16-17,19,26,30H,6,9,12,15,18,20H2,1-2H3,(H,35,43)/t26-,30+/m1/s1
InChIKeyOMAMYBFIZNGTFI-VIZCGCQYSA-N
MW580.66 g/mol
LogP4.55
Rot. Bonds9

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)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-(3-phenylpropyl)pyrrolidine-2-carboxamide (PubChem CID 126643144) has the molecular formula C33H33FN6O3 and a molecular weight of 580.66 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-(3-phenylpropyl)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-(3-phenylpropyl)pyrrolidine-2-carboxamide
PubChem CID126643144
Molecular FormulaC33H33FN6O3
Molecular Weight580.66 g/mol
Exact Mass580.26
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCc2ccccc2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C33H33FN6O3/c1-21-13-31-36-16-25(17-40(31)37-21)24-10-11-29-27(14-24)28(22(2)41)19-38(29)20-32(42)39-18-26(34)15-30(39)33(43)35-12-6-9-23-7-4-3-5-8-23/h3-5,7-8,10-11,13-14,16-17,19,26,30H,6,9,12,15,18,20H2,1-2H3,(H,35,43)/t26-,30+/m1/s1
InChIKeyOMAMYBFIZNGTFI-VIZCGCQYSA-N
XLogP4.55
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(3-phenylpropyl)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-(3-phenylpropyl)pyrrolidine-2-carboxamide (CID 126643144) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(3-phenylpropyl)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-(3-phenylpropyl)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-(3-phenylpropyl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCc2ccccc2)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-(3-phenylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is OMAMYBFIZNGTFI-VIZCGCQYSA-N. The full InChI is InChI=1S/C33H33FN6O3/c1-21-13-31-36-16-25(17-40(31)37-21)24-10-11-29-27(14-24)28(22(2)41)19-38(29)20-32(42)39-18-26(34)15-30(39)33(43)35-12-6-9-23-7-4-3-5-8-23/h3-5,7-8,10-11,13-14,16-17,19,26,30H,6,9,12,15,18,20H2,1-2H3,(H,35,43)/t26-,30+/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-(3-phenylpropyl)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-(3-phenylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 580.66 g/mol, XLogP of 4.55, 9 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-(3-phenylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126643144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).