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

C23H26ClF2N5O3 — CID 91973955

IUPAC1-(3-chloro-2-fluorobenzoyl)-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)c4F)CC3)ccc2F)NN1
InChIInChI=1S/C23H26ClF2N5O3/c1-13-11-18(30-29-13)28-20-17(25)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)26/h2-6,13,18,29-30H,7-12H2,1H3,(H,27,28)(H,33,34)
InChIKeyHXOVYULKTKSQDF-UHFFFAOYSA-N
MW493.94 g/mol
LogP3.19
Rot. Bonds6

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

1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 91973955) has the molecular formula C23H26ClF2N5O3 and a molecular weight of 493.94 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
PubChem CID91973955
Molecular FormulaC23H26ClF2N5O3
Molecular Weight493.94 g/mol
Exact Mass493.17
IUPAC Name1-(3-chloro-2-fluorobenzoyl)-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)c4F)CC3)ccc2F)NN1
InChIInChI=1S/C23H26ClF2N5O3/c1-13-11-18(30-29-13)28-20-17(25)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)26/h2-6,13,18,29-30H,7-12H2,1H3,(H,27,28)(H,33,34)
InChIKeyHXOVYULKTKSQDF-UHFFFAOYSA-N
XLogP3.19
TPSA106.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

CID 121333423
CID 121333423
CID 71696703
CID 71696703
CID 163303906
CID 163303906
CID 91973951
CID 91973951
CID 91973952
CID 91973952
CID 91973953
CID 91973953
CID 91973954
CID 91973954
CID 91973956
CID 91973956
CID 91973957
CID 91973957
CID 91973958
CID 91973958
CID 91973959
CID 91973959
CID 91973961
CID 91973961

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 91973955) is 1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-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-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-fluorobenzoyl)-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)c4F)CC3)ccc2F)NN1.
What is the InChIKey of 1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is HXOVYULKTKSQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N5O3/c1-13-11-18(30-29-13)28-20-17(25)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)26/h2-6,13,18,29-30H,7-12H2,1H3,(H,27,28)(H,33,34).
What are the key properties of 1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 493.94 g/mol, XLogP of 3.19, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorobenzoyl)-4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 91973955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).