3-[(3S)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid

C20H23ClFN3O4 — CID 159354771

IUPAC3-[(3S)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid
SMILESCCC1=C(Cl)N=C(C(=O)NC2CCN(c3cccc(C(=O)O)c3F)C[C@@H]2OC)C1
InChIInChI=1S/C20H23ClFN3O4/c1-3-11-9-14(23-18(11)21)19(26)24-13-7-8-25(10-16(13)29-2)15-6-4-5-12(17(15)22)20(27)28/h4-6,13,16H,3,7-10H2,1-2H3,(H,24,26)(H,27,28)/t13?,16-/m0/s1
InChIKeyLHUBCKPCRWSWRO-VYIIXAMBSA-N
MW423.87 g/mol
LogP2.94
Rot. Bonds6

About 3-[(3S)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid

3-[(3S)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid (PubChem CID 159354771) has the molecular formula C20H23ClFN3O4 and a molecular weight of 423.87 g/mol. Its IUPAC name is 3-[(3S)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3S)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid
PubChem CID159354771
Molecular FormulaC20H23ClFN3O4
Molecular Weight423.87 g/mol
Exact Mass423.14
IUPAC Name3-[(3S)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid
SMILESCCC1=C(Cl)N=C(C(=O)NC2CCN(c3cccc(C(=O)O)c3F)C[C@@H]2OC)C1
InChIInChI=1S/C20H23ClFN3O4/c1-3-11-9-14(23-18(11)21)19(26)24-13-7-8-25(10-16(13)29-2)15-6-4-5-12(17(15)22)20(27)28/h4-6,13,16H,3,7-10H2,1-2H3,(H,24,26)(H,27,28)/t13?,16-/m0/s1
InChIKeyLHUBCKPCRWSWRO-VYIIXAMBSA-N
XLogP2.94
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 3-[(3S)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid (CID 159354771) is 3-[(3S)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[(3S)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[(3S)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid is CCC1=C(Cl)N=C(C(=O)NC2CCN(c3cccc(C(=O)O)c3F)C[C@@H]2OC)C1.
What is the InChIKey of 3-[(3S)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid?
The InChIKey is LHUBCKPCRWSWRO-VYIIXAMBSA-N. The full InChI is InChI=1S/C20H23ClFN3O4/c1-3-11-9-14(23-18(11)21)19(26)24-13-7-8-25(10-16(13)29-2)15-6-4-5-12(17(15)22)20(27)28/h4-6,13,16H,3,7-10H2,1-2H3,(H,24,26)(H,27,28)/t13?,16-/m0/s1.
What are the key properties of 3-[(3S)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid?
3-[(3S)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid has a molecular weight of 423.87 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 159354771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).