4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid

C17H20Cl2FN7O5 — CID 137408201

IUPAC4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
SMILESCc1c([N+](=O)[O-])c(OCCCNc2nc(Cl)ncc2Cl)nn1C1CCN(C(=O)O)CC1F
InChIInChI=1S/C17H20Cl2FN7O5/c1-9-13(27(30)31)15(24-26(9)12-3-5-25(17(28)29)8-11(12)20)32-6-2-4-21-14-10(18)7-22-16(19)23-14/h7,11-12H,2-6,8H2,1H3,(H,28,29)(H,21,22,23)
InChIKeyROSZRCYTYXWEOM-UHFFFAOYSA-N
MW492.30 g/mol
LogP3.34
Rot. Bonds8

About 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid

4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 137408201) has the molecular formula C17H20Cl2FN7O5 and a molecular weight of 492.30 g/mol. Its IUPAC name is 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
PubChem CID137408201
Molecular FormulaC17H20Cl2FN7O5
Molecular Weight492.30 g/mol
Exact Mass491.09
IUPAC Name4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
SMILESCc1c([N+](=O)[O-])c(OCCCNc2nc(Cl)ncc2Cl)nn1C1CCN(C(=O)O)CC1F
InChIInChI=1S/C17H20Cl2FN7O5/c1-9-13(27(30)31)15(24-26(9)12-3-5-25(17(28)29)8-11(12)20)32-6-2-4-21-14-10(18)7-22-16(19)23-14/h7,11-12H,2-6,8H2,1H3,(H,28,29)(H,21,22,23)
InChIKeyROSZRCYTYXWEOM-UHFFFAOYSA-N
XLogP3.34
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.30
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid (CID 137408201) is 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid is Cc1c([N+](=O)[O-])c(OCCCNc2nc(Cl)ncc2Cl)nn1C1CCN(C(=O)O)CC1F.
What is the InChIKey of 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is ROSZRCYTYXWEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2FN7O5/c1-9-13(27(30)31)15(24-26(9)12-3-5-25(17(28)29)8-11(12)20)32-6-2-4-21-14-10(18)7-22-16(19)23-14/h7,11-12H,2-6,8H2,1H3,(H,28,29)(H,21,22,23).
What are the key properties of 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid?
4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 492.30 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]propoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 137408201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).