(2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C30H24ClF2N5O3 — CID 118322921

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C30H24ClF2N5O3/c1-18(39)23-16-37(25-8-6-19(12-22(23)25)7-9-27-34-10-3-11-35-27)17-28(40)38-15-21(32)13-26(38)30(41)36-14-20-4-2-5-24(31)29(20)33/h2-6,8,10-12,16,21,26H,13-15,17H2,1H3,(H,36,41)/t21-,26+/m1/s1
InChIKeyQERRXDJMDWQSQS-RLWLMLJZSA-N
MW576.00 g/mol
LogP4.08
Rot. Bonds6

About (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322921) has the molecular formula C30H24ClF2N5O3 and a molecular weight of 576.00 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322921
Molecular FormulaC30H24ClF2N5O3
Molecular Weight576.00 g/mol
Exact Mass575.15
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C30H24ClF2N5O3/c1-18(39)23-16-37(25-8-6-19(12-22(23)25)7-9-27-34-10-3-11-35-27)17-28(40)38-15-21(32)13-26(38)30(41)36-14-20-4-2-5-24(31)29(20)33/h2-6,8,10-12,16,21,26H,13-15,17H2,1H3,(H,36,41)/t21-,26+/m1/s1
InChIKeyQERRXDJMDWQSQS-RLWLMLJZSA-N
XLogP4.08
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.00
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322921) is (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3ncccn3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is QERRXDJMDWQSQS-RLWLMLJZSA-N. The full InChI is InChI=1S/C30H24ClF2N5O3/c1-18(39)23-16-37(25-8-6-19(12-22(23)25)7-9-27-34-10-3-11-35-27)17-28(40)38-15-21(32)13-26(38)30(41)36-14-20-4-2-5-24(31)29(20)33/h2-6,8,10-12,16,21,26H,13-15,17H2,1H3,(H,36,41)/t21-,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 576.00 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-pyrimidin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).