(2S)-N-(6-bromo-2-pyridinyl)-3-[2-(3-carbamoylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide

C18H16BrN7O3S — CID 122177127

IUPAC(2S)-N-(6-bromo-2-pyridinyl)-3-[2-(3-carbamoylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12
InChIInChI=1S/C18H16BrN7O3S/c19-11-4-1-5-12(22-11)23-17(29)18-25(7-8-30-18)13(27)9-26-16-10(3-2-6-21-16)14(24-26)15(20)28/h1-6,18H,7-9H2,(H2,20,28)(H,22,23,29)/t18-/m0/s1
InChIKeyAOOWOKALXAVACG-SFHVURJKSA-N
MW490.34 g/mol
LogP1.23
Rot. Bonds5

About (2S)-N-(6-bromo-2-pyridinyl)-3-[2-(3-carbamoylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide

(2S)-N-(6-bromo-2-pyridinyl)-3-[2-(3-carbamoylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide (PubChem CID 122177127) has the molecular formula C18H16BrN7O3S and a molecular weight of 490.34 g/mol. Its IUPAC name is (2S)-N-(6-bromo-2-pyridinyl)-3-[2-(3-carbamoylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(6-bromo-2-pyridinyl)-3-[2-(3-carbamoylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide
PubChem CID122177127
Molecular FormulaC18H16BrN7O3S
Molecular Weight490.34 g/mol
Exact Mass489.02
IUPAC Name(2S)-N-(6-bromo-2-pyridinyl)-3-[2-(3-carbamoylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12
InChIInChI=1S/C18H16BrN7O3S/c19-11-4-1-5-12(22-11)23-17(29)18-25(7-8-30-18)13(27)9-26-16-10(3-2-6-21-16)14(24-26)15(20)28/h1-6,18H,7-9H2,(H2,20,28)(H,22,23,29)/t18-/m0/s1
InChIKeyAOOWOKALXAVACG-SFHVURJKSA-N
XLogP1.23
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-bromo-2-pyridinyl)-3-[2-(3-carbamoylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide?
The IUPAC name of (2S)-N-(6-bromo-2-pyridinyl)-3-[2-(3-carbamoylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide (CID 122177127) is (2S)-N-(6-bromo-2-pyridinyl)-3-[2-(3-carbamoylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(6-bromo-2-pyridinyl)-3-[2-(3-carbamoylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(6-bromo-2-pyridinyl)-3-[2-(3-carbamoylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide is NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12.
What is the InChIKey of (2S)-N-(6-bromo-2-pyridinyl)-3-[2-(3-carbamoylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide?
The InChIKey is AOOWOKALXAVACG-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16BrN7O3S/c19-11-4-1-5-12(22-11)23-17(29)18-25(7-8-30-18)13(27)9-26-16-10(3-2-6-21-16)14(24-26)15(20)28/h1-6,18H,7-9H2,(H2,20,28)(H,22,23,29)/t18-/m0/s1.
What are the key properties of (2S)-N-(6-bromo-2-pyridinyl)-3-[2-(3-carbamoylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide?
(2S)-N-(6-bromo-2-pyridinyl)-3-[2-(3-carbamoylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide has a molecular weight of 490.34 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-bromo-2-pyridinyl)-3-[2-(3-carbamoylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 122177127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).