6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid

C18H15ClFN5O4 — CID 166129626

IUPAC6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)O)cn2)cnn1C)c1cc(F)cnc1Cl
InChIInChI=1S/C18H15ClFN5O4/c1-9(12-5-11(20)7-22-15(12)19)29-18(28)24-16-13(8-23-25(16)2)14-4-3-10(6-21-14)17(26)27/h3-9H,1-2H3,(H,24,28)(H,26,27)/t9-/m1/s1
InChIKeyLMSRNDGBSVJRSE-SECBINFHSA-N
MW419.80 g/mol
LogP3.68
Rot. Bonds5

About 6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid

6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid (PubChem CID 166129626) has the molecular formula C18H15ClFN5O4 and a molecular weight of 419.80 g/mol. Its IUPAC name is 6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid
PubChem CID166129626
Molecular FormulaC18H15ClFN5O4
Molecular Weight419.80 g/mol
Exact Mass419.08
IUPAC Name6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)O)cn2)cnn1C)c1cc(F)cnc1Cl
InChIInChI=1S/C18H15ClFN5O4/c1-9(12-5-11(20)7-22-15(12)19)29-18(28)24-16-13(8-23-25(16)2)14-4-3-10(6-21-14)17(26)27/h3-9H,1-2H3,(H,24,28)(H,26,27)/t9-/m1/s1
InChIKeyLMSRNDGBSVJRSE-SECBINFHSA-N
XLogP3.68
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.80
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid (CID 166129626) is 6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid is C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)O)cn2)cnn1C)c1cc(F)cnc1Cl.
What is the InChIKey of 6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid?
The InChIKey is LMSRNDGBSVJRSE-SECBINFHSA-N. The full InChI is InChI=1S/C18H15ClFN5O4/c1-9(12-5-11(20)7-22-15(12)19)29-18(28)24-16-13(8-23-25(16)2)14-4-3-10(6-21-14)17(26)27/h3-9H,1-2H3,(H,24,28)(H,26,27)/t9-/m1/s1.
What are the key properties of 6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid?
6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid has a molecular weight of 419.80 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 166129626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).