6-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]pyrimidine-4-carboxylic acid

C18H22ClN5O4 — CID 158021050

About 6-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]pyrimidine-4-carboxylic acid

6-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 158021050) has the molecular formula C18H22ClN5O4 and a molecular weight of 407.86 g/mol. Its IUPAC name is 6-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]pyrimidine-4-carboxylic acid
• PubChem CID: 158021050
• Molecular Formula: C18H22ClN5O4
• Molecular Weight: 407.86 g/mol
• Exact Mass: 407.14
• IUPAC Name: 6-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]pyrimidine-4-carboxylic acid
• SMILES: CCC1=C(Cl)N=C(C(=O)N[C@@H]2CCN(c3cc(C(=O)O)ncn3)C[C@@H]2OC)C1
• InChI: InChI=1S/C18H22ClN5O4/c1-3-10-6-12(22-16(10)19)17(25)23-11-4-5-24(8-14(11)28-2)15-7-13(18(26)27)20-9-21-15/h7,9,11,14H,3-6,8H2,1-2H3,(H,23,25)(H,26,27)/t11-,14+/m1/s1
• InChIKey: FGBIDNUIZSJFPY-RISCZKNCSA-N
• XLogP: 1.59
• TPSA: 117.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.86
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]pyrimidine-4-carboxylic acid?

The IUPAC name of 6-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]pyrimidine-4-carboxylic acid (CID 158021050) is 6-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]pyrimidine-4-carboxylic acid.

What is the SMILES notation for 6-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]pyrimidine-4-carboxylic acid?

The canonical SMILES for 6-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]pyrimidine-4-carboxylic acid is CCC1=C(Cl)N=C(C(=O)N[C@@H]2CCN(c3cc(C(=O)O)ncn3)C[C@@H]2OC)C1.

What is the InChIKey of 6-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]pyrimidine-4-carboxylic acid?

The InChIKey is FGBIDNUIZSJFPY-RISCZKNCSA-N. The full InChI is InChI=1S/C18H22ClN5O4/c1-3-10-6-12(22-16(10)19)17(25)23-11-4-5-24(8-14(11)28-2)15-7-13(18(26)27)20-9-21-15/h7,9,11,14H,3-6,8H2,1-2H3,(H,23,25)(H,26,27)/t11-,14+/m1/s1.

What are the key properties of 6-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]pyrimidine-4-carboxylic acid?

6-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 407.86 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 158021050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).