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

C33H26ClF2N5O4 — CID 118324767

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Oc3ncccn3)cc12
InChIInChI=1S/C33H26ClF2N5O4/c1-19(42)25-17-40(28-11-10-21(15-24(25)28)45-33-37-12-5-13-38-33)18-30(43)41-16-20(35)14-29(41)32(44)39-27-9-4-7-23(31(27)36)22-6-2-3-8-26(22)34/h2-13,15,17,20,29H,14,16,18H2,1H3,(H,39,44)/t20-,29+/m1/s1
InChIKeyJYWWGLQSLZWHCJ-OLILMLBXSA-N
MW630.05 g/mol
LogP6.46
Rot. Bonds8

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

(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118324767) has the molecular formula C33H26ClF2N5O4 and a molecular weight of 630.05 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118324767
Molecular FormulaC33H26ClF2N5O4
Molecular Weight630.05 g/mol
Exact Mass629.16
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Oc3ncccn3)cc12
InChIInChI=1S/C33H26ClF2N5O4/c1-19(42)25-17-40(28-11-10-21(15-24(25)28)45-33-37-12-5-13-38-33)18-30(43)41-16-20(35)14-29(41)32(44)39-27-9-4-7-23(31(27)36)22-6-2-3-8-26(22)34/h2-13,15,17,20,29H,14,16,18H2,1H3,(H,39,44)/t20-,29+/m1/s1
InChIKeyJYWWGLQSLZWHCJ-OLILMLBXSA-N
XLogP6.46
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.05
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-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-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118324767) is (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Oc3ncccn3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is JYWWGLQSLZWHCJ-OLILMLBXSA-N. The full InChI is InChI=1S/C33H26ClF2N5O4/c1-19(42)25-17-40(28-11-10-21(15-24(25)28)45-33-37-12-5-13-38-33)18-30(43)41-16-20(35)14-29(41)32(44)39-27-9-4-7-23(31(27)36)22-6-2-3-8-26(22)34/h2-13,15,17,20,29H,14,16,18H2,1H3,(H,39,44)/t20-,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 630.05 g/mol, XLogP of 6.46, 8 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-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118324767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).