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

C18H21Cl2F2N7O5 — CID 137407940

IUPAC4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid
SMILESCc1c([N+](=O)[O-])c(OCCC(C)Nc2nc(Cl)ncc2Cl)nn1C1CCN(C(=O)O)CC1(F)F
InChIInChI=1S/C18H21Cl2F2N7O5/c1-9(24-14-11(19)7-23-16(20)25-14)4-6-34-15-13(29(32)33)10(2)28(26-15)12-3-5-27(17(30)31)8-18(12,21)22/h7,9,12H,3-6,8H2,1-2H3,(H,30,31)(H,23,24,25)
InChIKeyAWEOASCGAXDSCN-UHFFFAOYSA-N
MW524.31 g/mol
LogP4.03
Rot. Bonds8

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

4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid (PubChem CID 137407940) has the molecular formula C18H21Cl2F2N7O5 and a molecular weight of 524.31 g/mol. Its IUPAC name is 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid
PubChem CID137407940
Molecular FormulaC18H21Cl2F2N7O5
Molecular Weight524.31 g/mol
Exact Mass523.09
IUPAC Name4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid
SMILESCc1c([N+](=O)[O-])c(OCCC(C)Nc2nc(Cl)ncc2Cl)nn1C1CCN(C(=O)O)CC1(F)F
InChIInChI=1S/C18H21Cl2F2N7O5/c1-9(24-14-11(19)7-23-16(20)25-14)4-6-34-15-13(29(32)33)10(2)28(26-15)12-3-5-27(17(30)31)8-18(12,21)22/h7,9,12H,3-6,8H2,1-2H3,(H,30,31)(H,23,24,25)
InChIKeyAWEOASCGAXDSCN-UHFFFAOYSA-N
XLogP4.03
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.31
LogP ≤ 54.03
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]-3,3-difluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid (CID 137407940) is 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3,3-difluoropiperidine-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]-3,3-difluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid is Cc1c([N+](=O)[O-])c(OCCC(C)Nc2nc(Cl)ncc2Cl)nn1C1CCN(C(=O)O)CC1(F)F.
What is the InChIKey of 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid?
The InChIKey is AWEOASCGAXDSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2F2N7O5/c1-9(24-14-11(19)7-23-16(20)25-14)4-6-34-15-13(29(32)33)10(2)28(26-15)12-3-5-27(17(30)31)8-18(12,21)22/h7,9,12H,3-6,8H2,1-2H3,(H,30,31)(H,23,24,25).
What are the key properties of 4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid?
4-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]butoxy]-5-methyl-4-nitropyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid has a molecular weight of 524.31 g/mol, XLogP of 4.03, 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]-3,3-difluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 137407940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).