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

C18H22Cl2FN7O5 — CID 137407986

IUPAC4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
SMILESCc1c([N+](=O)[O-])c(OCCC(C)Nc2nc(Cl)ncc2Cl)nn1C1CCN(C(=O)O)CC1F
InChIInChI=1S/C18H22Cl2FN7O5/c1-9(23-15-11(19)7-22-17(20)24-15)4-6-33-16-14(28(31)32)10(2)27(25-16)13-3-5-26(18(29)30)8-12(13)21/h7,9,12-13H,3-6,8H2,1-2H3,(H,29,30)(H,22,23,24)
InChIKeyOTAVAODMHQFZEQ-UHFFFAOYSA-N
MW506.32 g/mol
LogP3.73
Rot. Bonds8

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

4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 137407986) has the molecular formula C18H22Cl2FN7O5 and a molecular weight of 506.32 g/mol. Its IUPAC name is 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
PubChem CID137407986
Molecular FormulaC18H22Cl2FN7O5
Molecular Weight506.32 g/mol
Exact Mass505.10
IUPAC Name4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
SMILESCc1c([N+](=O)[O-])c(OCCC(C)Nc2nc(Cl)ncc2Cl)nn1C1CCN(C(=O)O)CC1F
InChIInChI=1S/C18H22Cl2FN7O5/c1-9(23-15-11(19)7-22-17(20)24-15)4-6-33-16-14(28(31)32)10(2)27(25-16)13-3-5-26(18(29)30)8-12(13)21/h7,9,12-13H,3-6,8H2,1-2H3,(H,29,30)(H,22,23,24)
InChIKeyOTAVAODMHQFZEQ-UHFFFAOYSA-N
XLogP3.73
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.32
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid (CID 137407986) is 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-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]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid is Cc1c([N+](=O)[O-])c(OCCC(C)Nc2nc(Cl)ncc2Cl)nn1C1CCN(C(=O)O)CC1F.
What is the InChIKey of 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is OTAVAODMHQFZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2FN7O5/c1-9(23-15-11(19)7-22-17(20)24-15)4-6-33-16-14(28(31)32)10(2)27(25-16)13-3-5-26(18(29)30)8-12(13)21/h7,9,12-13H,3-6,8H2,1-2H3,(H,29,30)(H,22,23,24).
What are the key properties of 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid?
4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 506.32 g/mol, XLogP of 3.73, 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]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 137407986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).