(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide

C32H31ClFN7O4 — CID 118322536

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCCN(c3ccccc3Cl)C2=O)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C32H31ClFN7O4/c1-19(42)24-16-39(27-9-8-21(12-23(24)27)37-22-13-35-18-36-14-22)17-30(43)41-15-20(34)11-29(41)31(44)38-26-6-4-10-40(32(26)45)28-7-3-2-5-25(28)33/h2-3,5,7-9,12-14,16,18,20,26,29,37H,4,6,10-11,15,17H2,1H3,(H,38,44)/t20-,26?,29+/m1/s1
InChIKeyUBXVSJSUZAETKL-QHSCGPOWSA-N
MW632.10 g/mol
LogP4.28
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322536) has the molecular formula C32H31ClFN7O4 and a molecular weight of 632.10 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322536
Molecular FormulaC32H31ClFN7O4
Molecular Weight632.10 g/mol
Exact Mass631.21
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCCN(c3ccccc3Cl)C2=O)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C32H31ClFN7O4/c1-19(42)24-16-39(27-9-8-21(12-23(24)27)37-22-13-35-18-36-14-22)17-30(43)41-15-20(34)11-29(41)31(44)38-26-6-4-10-40(32(26)45)28-7-3-2-5-25(28)33/h2-3,5,7-9,12-14,16,18,20,26,29,37H,4,6,10-11,15,17H2,1H3,(H,38,44)/t20-,26?,29+/m1/s1
InChIKeyUBXVSJSUZAETKL-QHSCGPOWSA-N
XLogP4.28
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.10
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide (CID 118322536) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCCN(c3ccccc3Cl)C2=O)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is UBXVSJSUZAETKL-QHSCGPOWSA-N. The full InChI is InChI=1S/C32H31ClFN7O4/c1-19(42)24-16-39(27-9-8-21(12-23(24)27)37-22-13-35-18-36-14-22)17-30(43)41-15-20(34)11-29(41)31(44)38-26-6-4-10-40(32(26)45)28-7-3-2-5-25(28)33/h2-3,5,7-9,12-14,16,18,20,26,29,37H,4,6,10-11,15,17H2,1H3,(H,38,44)/t20-,26?,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 632.10 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]-N-[1-(2-chlorophenyl)-2-oxopiperidin-3-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).