5-[[(3-fluorophenyl)-[1-[[6-[4-[(sulfinoamino)methyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-methylpyridine

C31H33FN6O4S — CID 69468614

About 5-[[(3-fluorophenyl)-[1-[[6-[4-[(sulfinoamino)methyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-methylpyridine

5-[[(3-fluorophenyl)-[1-[[6-[4-[(sulfinoamino)methyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-methylpyridine (PubChem CID 69468614) has the molecular formula C31H33FN6O4S and a molecular weight of 604.71 g/mol. Its IUPAC name is 5-[[(3-fluorophenyl)-[1-[[6-[4-[(sulfinoamino)methyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-methylpyridine.

Molecular Properties

• Compound Name: 5-[[(3-fluorophenyl)-[1-[[6-[4-[(sulfinoamino)methyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-methylpyridine
• PubChem CID: 69468614
• Molecular Formula: C31H33FN6O4S
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.23
• IUPAC Name: 5-[[(3-fluorophenyl)-[1-[[6-[4-[(sulfinoamino)methyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-methylpyridine
• SMILES: Cc1ccc(NC(=O)N(c2cccc(F)c2)C2CCN(Cc3ccc(Oc4ccc(CNS(=O)O)cc4)nc3)CC2)cn1
• InChI: InChI=1S/C31H33FN6O4S/c1-22-5-9-26(20-33-22)36-31(39)38(28-4-2-3-25(32)17-28)27-13-15-37(16-14-27)21-24-8-12-30(34-18-24)42-29-10-6-23(7-11-29)19-35-43(40)41/h2-12,17-18,20,27,35H,13-16,19,21H2,1H3,(H,36,39)(H,40,41)
• InChIKey: YXGYWSBXRMPUDC-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-fluorophenyl)-[1-[[6-[4-[(sulfinoamino)methyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-methylpyridine?

The IUPAC name of 5-[[(3-fluorophenyl)-[1-[[6-[4-[(sulfinoamino)methyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-methylpyridine (CID 69468614) is 5-[[(3-fluorophenyl)-[1-[[6-[4-[(sulfinoamino)methyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-methylpyridine.

What is the SMILES notation for 5-[[(3-fluorophenyl)-[1-[[6-[4-[(sulfinoamino)methyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-methylpyridine?

The canonical SMILES for 5-[[(3-fluorophenyl)-[1-[[6-[4-[(sulfinoamino)methyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-methylpyridine is Cc1ccc(NC(=O)N(c2cccc(F)c2)C2CCN(Cc3ccc(Oc4ccc(CNS(=O)O)cc4)nc3)CC2)cn1.

What is the InChIKey of 5-[[(3-fluorophenyl)-[1-[[6-[4-[(sulfinoamino)methyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-methylpyridine?

The InChIKey is YXGYWSBXRMPUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O4S/c1-22-5-9-26(20-33-22)36-31(39)38(28-4-2-3-25(32)17-28)27-13-15-37(16-14-27)21-24-8-12-30(34-18-24)42-29-10-6-23(7-11-29)19-35-43(40)41/h2-12,17-18,20,27,35H,13-16,19,21H2,1H3,(H,36,39)(H,40,41).

What are the key properties of 5-[[(3-fluorophenyl)-[1-[[6-[4-[(sulfinoamino)methyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-methylpyridine?

5-[[(3-fluorophenyl)-[1-[[6-[4-[(sulfinoamino)methyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-methylpyridine has a molecular weight of 604.71 g/mol, XLogP of 5.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3-fluorophenyl)-[1-[[6-[4-[(sulfinoamino)methyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-methylpyridine is sourced from PubChem (CID 69468614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).