(2S)-3-[2-[3-carbamoyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1,3-thiazolidine-2-carboxamide

C32H23ClFN7O3S — CID 118322925

IUPAC(2S)-3-[2-[3-carbamoyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1,3-thiazolidine-2-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C32H23ClFN7O3S/c33-23-7-2-1-5-20(23)21-6-3-8-24(28(21)34)38-31(44)32-40(15-16-45-32)27(42)18-41-25-11-9-19(10-12-26-36-13-4-14-37-26)17-22(25)29(39-41)30(35)43/h1-9,11,13-14,17,32H,15-16,18H2,(H2,35,43)(H,38,44)/t32-/m0/s1
InChIKeyWWNGPGNIKVKNFJ-YTTGMZPUSA-N
MW640.10 g/mol
LogP4.32
Rot. Bonds6

About (2S)-3-[2-[3-carbamoyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1,3-thiazolidine-2-carboxamide

(2S)-3-[2-[3-carbamoyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1,3-thiazolidine-2-carboxamide (PubChem CID 118322925) has the molecular formula C32H23ClFN7O3S and a molecular weight of 640.10 g/mol. Its IUPAC name is (2S)-3-[2-[3-carbamoyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1,3-thiazolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-3-[2-[3-carbamoyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1,3-thiazolidine-2-carboxamide
PubChem CID118322925
Molecular FormulaC32H23ClFN7O3S
Molecular Weight640.10 g/mol
Exact Mass639.13
IUPAC Name(2S)-3-[2-[3-carbamoyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1,3-thiazolidine-2-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C32H23ClFN7O3S/c33-23-7-2-1-5-20(23)21-6-3-8-24(28(21)34)38-31(44)32-40(15-16-45-32)27(42)18-41-25-11-9-19(10-12-26-36-13-4-14-37-26)17-22(25)29(39-41)30(35)43/h1-9,11,13-14,17,32H,15-16,18H2,(H2,35,43)(H,38,44)/t32-/m0/s1
InChIKeyWWNGPGNIKVKNFJ-YTTGMZPUSA-N
XLogP4.32
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.10
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-3-[2-[3-carbamoyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1,3-thiazolidine-2-carboxamide?
The IUPAC name of (2S)-3-[2-[3-carbamoyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1,3-thiazolidine-2-carboxamide (CID 118322925) is (2S)-3-[2-[3-carbamoyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1,3-thiazolidine-2-carboxamide.
What is the SMILES notation for (2S)-3-[2-[3-carbamoyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1,3-thiazolidine-2-carboxamide?
The canonical SMILES for (2S)-3-[2-[3-carbamoyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1,3-thiazolidine-2-carboxamide is NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C#Cc3ncccn3)cc12.
What is the InChIKey of (2S)-3-[2-[3-carbamoyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1,3-thiazolidine-2-carboxamide?
The InChIKey is WWNGPGNIKVKNFJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H23ClFN7O3S/c33-23-7-2-1-5-20(23)21-6-3-8-24(28(21)34)38-31(44)32-40(15-16-45-32)27(42)18-41-25-11-9-19(10-12-26-36-13-4-14-37-26)17-22(25)29(39-41)30(35)43/h1-9,11,13-14,17,32H,15-16,18H2,(H2,35,43)(H,38,44)/t32-/m0/s1.
What are the key properties of (2S)-3-[2-[3-carbamoyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1,3-thiazolidine-2-carboxamide?
(2S)-3-[2-[3-carbamoyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1,3-thiazolidine-2-carboxamide has a molecular weight of 640.10 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[3-carbamoyl-5-(2-pyrimidin-2-ylethynyl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 118322925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).