1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid

C23H26Cl2FN5O3 — CID 91973951

IUPAC1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
SMILESCC1CC(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4Cl)CC3)ccc2F)NN1
InChIInChI=1S/C23H26Cl2FN5O3/c1-13-11-18(30-29-13)28-20-17(26)6-5-14(27-20)12-23(22(33)34)7-9-31(10-8-23)21(32)15-3-2-4-16(24)19(15)25/h2-6,13,18,29-30H,7-12H2,1H3,(H,27,28)(H,33,34)
InChIKeyVWXWDYRTSXIMFG-UHFFFAOYSA-N
MW510.40 g/mol
LogP3.70
Rot. Bonds6

About 1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid

1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 91973951) has the molecular formula C23H26Cl2FN5O3 and a molecular weight of 510.40 g/mol. Its IUPAC name is 1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
PubChem CID91973951
Molecular FormulaC23H26Cl2FN5O3
Molecular Weight510.40 g/mol
Exact Mass509.14
IUPAC Name1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
SMILESCC1CC(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4Cl)CC3)ccc2F)NN1
InChIInChI=1S/C23H26Cl2FN5O3/c1-13-11-18(30-29-13)28-20-17(26)6-5-14(27-20)12-23(22(33)34)7-9-31(10-8-23)21(32)15-3-2-4-16(24)19(15)25/h2-6,13,18,29-30H,7-12H2,1H3,(H,27,28)(H,33,34)
InChIKeyVWXWDYRTSXIMFG-UHFFFAOYSA-N
XLogP3.70
TPSA106.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

Tas-119
CID 71696703
4-[[5-Fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
CID 91973952
1-(3-Chloro-2-fluorobenzoyl)-4-[[5-chloro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 91973954
1-(3-Chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 91973955
1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-N-methylpiperidine-4-carboxamide
CID 91973956
1-(3-chloro-2-fluorobenzoyl)-N-cyclopropyl-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxamide
CID 91973957
[4-(Azetidine-1-carbonyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
CID 91973958
(3-Chloro-2-fluorophenyl)-[4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 91973961
(3-Chloro-2-fluorophenyl)-[4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 91973962
US11384066, Example 54
CID 164812305
US11384066, Example 69
CID 164812314
US11384066, Example 11
CID 164812657

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 91973951) is 1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is CC1CC(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4Cl)CC3)ccc2F)NN1.
What is the InChIKey of 1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is VWXWDYRTSXIMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2FN5O3/c1-13-11-18(30-29-13)28-20-17(26)6-5-14(27-20)12-23(22(33)34)7-9-31(10-8-23)21(32)15-3-2-4-16(24)19(15)25/h2-6,13,18,29-30H,7-12H2,1H3,(H,27,28)(H,33,34).
What are the key properties of 1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 510.40 g/mol, XLogP of 3.70, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 91973951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).