2-[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid

C23H25FN7O5PS — CID 122644488

IUPAC2-[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid
SMILESCCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(CCP(=O)(O)O)c4)n3)c(-c3cccc(F)n3)n2)C1
InChIInChI=1S/C23H25FN7O5PS/c1-2-36-16-8-15(9-16)31-12-18(21(29-31)17-4-3-5-20(24)26-17)27-22(32)19-13-38-23(28-19)14-10-25-30(11-14)6-7-37(33,34)35/h3-5,10-13,15-16H,2,6-9H2,1H3,(H,27,32)(H2,33,34,35)
InChIKeyOOGOZRZHKFQTCU-UHFFFAOYSA-N
MW561.54 g/mol
LogP3.57
Rot. Bonds10

About 2-[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid

2-[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid (PubChem CID 122644488) has the molecular formula C23H25FN7O5PS and a molecular weight of 561.54 g/mol. Its IUPAC name is 2-[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid
PubChem CID122644488
Molecular FormulaC23H25FN7O5PS
Molecular Weight561.54 g/mol
Exact Mass561.14
IUPAC Name2-[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid
SMILESCCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(CCP(=O)(O)O)c4)n3)c(-c3cccc(F)n3)n2)C1
InChIInChI=1S/C23H25FN7O5PS/c1-2-36-16-8-15(9-16)31-12-18(21(29-31)17-4-3-5-20(24)26-17)27-22(32)19-13-38-23(28-19)14-10-25-30(11-14)6-7-37(33,34)35/h3-5,10-13,15-16H,2,6-9H2,1H3,(H,27,32)(H2,33,34,35)
InChIKeyOOGOZRZHKFQTCU-UHFFFAOYSA-N
XLogP3.57
TPSA157.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.54
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid (CID 122644488) is 2-[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid is CCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(CCP(=O)(O)O)c4)n3)c(-c3cccc(F)n3)n2)C1.
What is the InChIKey of 2-[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid?
The InChIKey is OOGOZRZHKFQTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN7O5PS/c1-2-36-16-8-15(9-16)31-12-18(21(29-31)17-4-3-5-20(24)26-17)27-22(32)19-13-38-23(28-19)14-10-25-30(11-14)6-7-37(33,34)35/h3-5,10-13,15-16H,2,6-9H2,1H3,(H,27,32)(H2,33,34,35).
What are the key properties of 2-[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid?
2-[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid has a molecular weight of 561.54 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]ethylphosphonic acid is sourced from PubChem (CID 122644488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).