N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide

C31H36FN7O4 — CID 23152968

About N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide

N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide (PubChem CID 23152968) has the molecular formula C31H36FN7O4 and a molecular weight of 589.67 g/mol. Its IUPAC name is N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
• PubChem CID: 23152968
• Molecular Formula: C31H36FN7O4
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.28
• IUPAC Name: N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
• SMILES: CN1CCC(N2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4)ccn3)CC2)CC1
• InChI: InChI=1S/C31H36FN7O4/c1-37-14-11-25(12-15-37)38-16-18-39(19-17-38)31(42)35-28-21-27(10-13-33-28)43-26-8-6-24(7-9-26)34-30(41)36-29(40)20-22-2-4-23(32)5-3-22/h2-10,13,21,25H,11-12,14-20H2,1H3,(H,33,35,42)(H2,34,36,40,41)
• InChIKey: UYFVUANKIYPHQK-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?

The IUPAC name of N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide (CID 23152968) is N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide.

What is the SMILES notation for N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?

The canonical SMILES for N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide is CN1CCC(N2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4)ccn3)CC2)CC1.

What is the InChIKey of N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?

The InChIKey is UYFVUANKIYPHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O4/c1-37-14-11-25(12-15-37)38-16-18-39(19-17-38)31(42)35-28-21-27(10-13-33-28)43-26-8-6-24(7-9-26)34-30(41)36-29(40)20-22-2-4-23(32)5-3-22/h2-10,13,21,25H,11-12,14-20H2,1H3,(H,33,35,42)(H2,34,36,40,41).

What are the key properties of N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?

N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide has a molecular weight of 589.67 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 23152968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).