1-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-4-carboxylic acid

C17H16ClF2N5O4 — CID 90850846

IUPAC1-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-4-carboxylic acid
SMILESO=C(NN1CCC(C(=O)O)CC1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C17H16ClF2N5O4/c18-10-6-12(20)11(19)5-9(10)15(26)21-14-7-13(22-23-14)16(27)24-25-3-1-8(2-4-25)17(28)29/h5-8H,1-4H2,(H,24,27)(H,28,29)(H2,21,22,23,26)
InChIKeyAVAGXWOKXFONLY-UHFFFAOYSA-N
MW427.80 g/mol
LogP2.04
Rot. Bonds5

About 1-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-4-carboxylic acid

1-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-4-carboxylic acid (PubChem CID 90850846) has the molecular formula C17H16ClF2N5O4 and a molecular weight of 427.80 g/mol. Its IUPAC name is 1-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-4-carboxylic acid
PubChem CID90850846
Molecular FormulaC17H16ClF2N5O4
Molecular Weight427.80 g/mol
Exact Mass427.09
IUPAC Name1-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-4-carboxylic acid
SMILESO=C(NN1CCC(C(=O)O)CC1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C17H16ClF2N5O4/c18-10-6-12(20)11(19)5-9(10)15(26)21-14-7-13(22-23-14)16(27)24-25-3-1-8(2-4-25)17(28)29/h5-8H,1-4H2,(H,24,27)(H,28,29)(H2,21,22,23,26)
InChIKeyAVAGXWOKXFONLY-UHFFFAOYSA-N
XLogP2.04
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.80
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-4-carboxylic acid (CID 90850846) is 1-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-4-carboxylic acid is O=C(NN1CCC(C(=O)O)CC1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1.
What is the InChIKey of 1-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-4-carboxylic acid?
The InChIKey is AVAGXWOKXFONLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N5O4/c18-10-6-12(20)11(19)5-9(10)15(26)21-14-7-13(22-23-14)16(27)24-25-3-1-8(2-4-25)17(28)29/h5-8H,1-4H2,(H,24,27)(H,28,29)(H2,21,22,23,26).
What are the key properties of 1-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-4-carboxylic acid?
1-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-4-carboxylic acid has a molecular weight of 427.80 g/mol, XLogP of 2.04, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-4-carboxylic acid is sourced from PubChem (CID 90850846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).