4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid

C21H17Cl2FN6O4 — CID 118959017

About 4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid

4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 118959017) has the molecular formula C21H17Cl2FN6O4 and a molecular weight of 507.31 g/mol. Its IUPAC name is 4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
• PubChem CID: 118959017
• Molecular Formula: C21H17Cl2FN6O4
• Molecular Weight: 507.31 g/mol
• Exact Mass: 506.07
• IUPAC Name: 4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
• SMILES: O=C(Nc1cnc(N2CCN(C(=O)O)CC2)nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
• InChI: InChI=1S/C21H17Cl2FN6O4/c22-13-1-2-14(23)17(24)16(13)18(31)11-7-15(25-8-11)19(32)28-12-9-26-20(27-10-12)29-3-5-30(6-4-29)21(33)34/h1-2,7-10,25H,3-6H2,(H,28,32)(H,33,34)
• InChIKey: KJNRFXGFGGJQRK-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.31
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 118959017) is 4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid is O=C(Nc1cnc(N2CCN(C(=O)O)CC2)nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1.

What is the InChIKey of 4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid?

The InChIKey is KJNRFXGFGGJQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN6O4/c22-13-1-2-14(23)17(24)16(13)18(31)11-7-15(25-8-11)19(32)28-12-9-26-20(27-10-12)29-3-5-30(6-4-29)21(33)34/h1-2,7-10,25H,3-6H2,(H,28,32)(H,33,34).

What are the key properties of 4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid?

4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 507.31 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118959017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).