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

C34H35FN6O3 — CID 126643012

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCCc2ccccc2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C34H35FN6O3/c1-22-14-32-37-17-26(18-41(32)38-22)25-11-12-30-28(15-25)29(23(2)42)20-39(30)21-33(43)40-19-27(35)16-31(40)34(44)36-13-7-6-10-24-8-4-3-5-9-24/h3-5,8-9,11-12,14-15,17-18,20,27,31H,6-7,10,13,16,19,21H2,1-2H3,(H,36,44)/t27-,31+/m1/s1
InChIKeyWECWIVBDEQIDDP-JOMNFKBKSA-N
MW594.69 g/mol
LogP4.94
Rot. Bonds10

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)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-(4-phenylbutyl)pyrrolidine-2-carboxamide (PubChem CID 126643012) has the molecular formula C34H35FN6O3 and a molecular weight of 594.69 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-(4-phenylbutyl)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-(4-phenylbutyl)pyrrolidine-2-carboxamide
PubChem CID126643012
Molecular FormulaC34H35FN6O3
Molecular Weight594.69 g/mol
Exact Mass594.28
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCCc2ccccc2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C34H35FN6O3/c1-22-14-32-37-17-26(18-41(32)38-22)25-11-12-30-28(15-25)29(23(2)42)20-39(30)21-33(43)40-19-27(35)16-31(40)34(44)36-13-7-6-10-24-8-4-3-5-9-24/h3-5,8-9,11-12,14-15,17-18,20,27,31H,6-7,10,13,16,19,21H2,1-2H3,(H,36,44)/t27-,31+/m1/s1
InChIKeyWECWIVBDEQIDDP-JOMNFKBKSA-N
XLogP4.94
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 54.94
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-(4-phenylbutyl)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-(4-phenylbutyl)pyrrolidine-2-carboxamide (CID 126643012) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)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-(4-phenylbutyl)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-(4-phenylbutyl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCCc2ccccc2)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-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The InChIKey is WECWIVBDEQIDDP-JOMNFKBKSA-N. The full InChI is InChI=1S/C34H35FN6O3/c1-22-14-32-37-17-26(18-41(32)38-22)25-11-12-30-28(15-25)29(23(2)42)20-39(30)21-33(43)40-19-27(35)16-31(40)34(44)36-13-7-6-10-24-8-4-3-5-9-24/h3-5,8-9,11-12,14-15,17-18,20,27,31H,6-7,10,13,16,19,21H2,1-2H3,(H,36,44)/t27-,31+/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-(4-phenylbutyl)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-(4-phenylbutyl)pyrrolidine-2-carboxamide has a molecular weight of 594.69 g/mol, XLogP of 4.94, 10 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-(4-phenylbutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126643012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).