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

C31H25ClF2N4O3 — CID 118322964

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-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#Cc3ccccn3)cc12
InChIInChI=1S/C31H25ClF2N4O3/c1-19(39)25-17-37(27-11-9-20(13-24(25)27)8-10-23-6-2-3-12-35-23)18-29(40)38-16-22(33)14-28(38)31(41)36-15-21-5-4-7-26(32)30(21)34/h2-7,9,11-13,17,22,28H,14-16,18H2,1H3,(H,36,41)/t22-,28+/m1/s1
InChIKeyRKDSHRXRDQDJJC-DFHRPNOPSA-N
MW575.02 g/mol
LogP4.69
Rot. Bonds6

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

(2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322964) has the molecular formula C31H25ClF2N4O3 and a molecular weight of 575.02 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-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-pyridin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322964
Molecular FormulaC31H25ClF2N4O3
Molecular Weight575.02 g/mol
Exact Mass574.16
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-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#Cc3ccccn3)cc12
InChIInChI=1S/C31H25ClF2N4O3/c1-19(39)25-17-37(27-11-9-20(13-24(25)27)8-10-23-6-2-3-12-35-23)18-29(40)38-16-22(33)14-28(38)31(41)36-15-21-5-4-7-26(32)30(21)34/h2-7,9,11-13,17,22,28H,14-16,18H2,1H3,(H,36,41)/t22-,28+/m1/s1
InChIKeyRKDSHRXRDQDJJC-DFHRPNOPSA-N
XLogP4.69
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.02
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-pyridin-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-pyridin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322964) is (2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-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-pyridin-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-pyridin-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#Cc3ccccn3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is RKDSHRXRDQDJJC-DFHRPNOPSA-N. The full InChI is InChI=1S/C31H25ClF2N4O3/c1-19(39)25-17-37(27-11-9-20(13-24(25)27)8-10-23-6-2-3-12-35-23)18-29(40)38-16-22(33)14-28(38)31(41)36-15-21-5-4-7-26(32)30(21)34/h2-7,9,11-13,17,22,28H,14-16,18H2,1H3,(H,36,41)/t22-,28+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 575.02 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-pyridin-2-ylethynyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).