1-(3-chloro-2-fluorobenzoyl)-4-[[5-methoxy-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid

C24H29ClFN5O4 — CID 91973953

IUPAC1-(3-chloro-2-fluorobenzoyl)-4-[[5-methoxy-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)CCN(C(=O)c3cccc(Cl)c3F)CC2)nc1NC1CC(C)NN1
InChIInChI=1S/C24H29ClFN5O4/c1-14-12-19(30-29-14)28-21-18(35-2)7-6-15(27-21)13-24(23(33)34)8-10-31(11-9-24)22(32)16-4-3-5-17(25)20(16)26/h3-7,14,19,29-30H,8-13H2,1-2H3,(H,27,28)(H,33,34)
InChIKeyQJLUXCCENOWUKT-UHFFFAOYSA-N
MW505.98 g/mol
LogP3.06
Rot. Bonds7

About 1-(3-chloro-2-fluorobenzoyl)-4-[[5-methoxy-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid

1-(3-chloro-2-fluorobenzoyl)-4-[[5-methoxy-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 91973953) has the molecular formula C24H29ClFN5O4 and a molecular weight of 505.98 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorobenzoyl)-4-[[5-methoxy-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-fluorobenzoyl)-4-[[5-methoxy-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
PubChem CID91973953
Molecular FormulaC24H29ClFN5O4
Molecular Weight505.98 g/mol
Exact Mass505.19
IUPAC Name1-(3-chloro-2-fluorobenzoyl)-4-[[5-methoxy-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)CCN(C(=O)c3cccc(Cl)c3F)CC2)nc1NC1CC(C)NN1
InChIInChI=1S/C24H29ClFN5O4/c1-14-12-19(30-29-14)28-21-18(35-2)7-6-15(27-21)13-24(23(33)34)8-10-31(11-9-24)22(32)16-4-3-5-17(25)20(16)26/h3-7,14,19,29-30H,8-13H2,1-2H3,(H,27,28)(H,33,34)
InChIKeyQJLUXCCENOWUKT-UHFFFAOYSA-N
XLogP3.06
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-(3-chloro-2-fluorobenzoyl)-4-[[5-methoxy-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorobenzoyl)-4-[[5-methoxy-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-fluorobenzoyl)-4-[[5-methoxy-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 91973953) is 1-(3-chloro-2-fluorobenzoyl)-4-[[5-methoxy-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-fluorobenzoyl)-4-[[5-methoxy-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-fluorobenzoyl)-4-[[5-methoxy-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is COc1ccc(CC2(C(=O)O)CCN(C(=O)c3cccc(Cl)c3F)CC2)nc1NC1CC(C)NN1.
What is the InChIKey of 1-(3-chloro-2-fluorobenzoyl)-4-[[5-methoxy-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is QJLUXCCENOWUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN5O4/c1-14-12-19(30-29-14)28-21-18(35-2)7-6-15(27-21)13-24(23(33)34)8-10-31(11-9-24)22(32)16-4-3-5-17(25)20(16)26/h3-7,14,19,29-30H,8-13H2,1-2H3,(H,27,28)(H,33,34).
What are the key properties of 1-(3-chloro-2-fluorobenzoyl)-4-[[5-methoxy-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
1-(3-chloro-2-fluorobenzoyl)-4-[[5-methoxy-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 505.98 g/mol, XLogP of 3.06, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorobenzoyl)-4-[[5-methoxy-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 91973953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).