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

C31H29FN6O3 — CID 126642863

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccccc2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C31H29FN6O3/c1-19-10-29-33-14-23(15-38(29)35-19)22-8-9-27-25(11-22)26(20(2)39)17-36(27)18-30(40)37-16-24(32)12-28(37)31(41)34-13-21-6-4-3-5-7-21/h3-11,14-15,17,24,28H,12-13,16,18H2,1-2H3,(H,34,41)/t24-,28+/m1/s1
InChIKeyPGRGUTBTABKMTG-YWEHKCAJSA-N
MW552.61 g/mol
LogP4.12
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126642863) has the molecular formula C31H29FN6O3 and a molecular weight of 552.61 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]-N-benzyl-4-fluoropyrrolidine-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]-N-benzyl-4-fluoropyrrolidine-2-carboxamide
PubChem CID126642863
Molecular FormulaC31H29FN6O3
Molecular Weight552.61 g/mol
Exact Mass552.23
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccccc2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C31H29FN6O3/c1-19-10-29-33-14-23(15-38(29)35-19)22-8-9-27-25(11-22)26(20(2)39)17-36(27)18-30(40)37-16-24(32)12-28(37)31(41)34-13-21-6-4-3-5-7-21/h3-11,14-15,17,24,28H,12-13,16,18H2,1-2H3,(H,34,41)/t24-,28+/m1/s1
InChIKeyPGRGUTBTABKMTG-YWEHKCAJSA-N
XLogP4.12
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 54.12
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]-N-benzyl-4-fluoropyrrolidine-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]-N-benzyl-4-fluoropyrrolidine-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]-N-benzyl-4-fluoropyrrolidine-2-carboxamide (CID 126642863) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-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]-N-benzyl-4-fluoropyrrolidine-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]-N-benzyl-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccccc2)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]-N-benzyl-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is PGRGUTBTABKMTG-YWEHKCAJSA-N. The full InChI is InChI=1S/C31H29FN6O3/c1-19-10-29-33-14-23(15-38(29)35-19)22-8-9-27-25(11-22)26(20(2)39)17-36(27)18-30(40)37-16-24(32)12-28(37)31(41)34-13-21-6-4-3-5-7-21/h3-11,14-15,17,24,28H,12-13,16,18H2,1-2H3,(H,34,41)/t24-,28+/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]-N-benzyl-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 552.61 g/mol, XLogP of 4.12, 7 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]-N-benzyl-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126642863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).