2-[4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]piperidin-1-yl]-2-oxoacetic acid

C21H22ClF2N5O5 — CID 15947148

IUPAC2-[4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]piperidin-1-yl]-2-oxoacetic acid
SMILESCCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)C1CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C21H22ClF2N5O5/c1-2-5-29(11-3-6-28(7-4-11)20(32)21(33)34)19(31)16-10-17(27-26-16)25-18(30)12-8-14(23)15(24)9-13(12)22/h8-11H,2-7H2,1H3,(H,33,34)(H2,25,26,27,30)
InChIKeyODRVHJJIISYYBW-UHFFFAOYSA-N
MW497.89 g/mol
LogP2.52
Rot. Bonds6

About 2-[4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]piperidin-1-yl]-2-oxoacetic acid

2-[4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]piperidin-1-yl]-2-oxoacetic acid (PubChem CID 15947148) has the molecular formula C21H22ClF2N5O5 and a molecular weight of 497.89 g/mol. Its IUPAC name is 2-[4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]piperidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]piperidin-1-yl]-2-oxoacetic acid
PubChem CID15947148
Molecular FormulaC21H22ClF2N5O5
Molecular Weight497.89 g/mol
Exact Mass497.13
IUPAC Name2-[4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]piperidin-1-yl]-2-oxoacetic acid
SMILESCCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)C1CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C21H22ClF2N5O5/c1-2-5-29(11-3-6-28(7-4-11)20(32)21(33)34)19(31)16-10-17(27-26-16)25-18(30)12-8-14(23)15(24)9-13(12)22/h8-11H,2-7H2,1H3,(H,33,34)(H2,25,26,27,30)
InChIKeyODRVHJJIISYYBW-UHFFFAOYSA-N
XLogP2.52
TPSA135.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.89
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]piperidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]piperidin-1-yl]-2-oxoacetic acid (CID 15947148) is 2-[4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]piperidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]piperidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]piperidin-1-yl]-2-oxoacetic acid is CCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)C1CCN(C(=O)C(=O)O)CC1.
What is the InChIKey of 2-[4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]piperidin-1-yl]-2-oxoacetic acid?
The InChIKey is ODRVHJJIISYYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5O5/c1-2-5-29(11-3-6-28(7-4-11)20(32)21(33)34)19(31)16-10-17(27-26-16)25-18(30)12-8-14(23)15(24)9-13(12)22/h8-11H,2-7H2,1H3,(H,33,34)(H2,25,26,27,30).
What are the key properties of 2-[4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]piperidin-1-yl]-2-oxoacetic acid?
2-[4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]piperidin-1-yl]-2-oxoacetic acid has a molecular weight of 497.89 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-propylamino]piperidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 15947148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).