3-[5-[(5R)-8-[[[6-(4-fluorophenoxy)-3-pyridinyl]amino]-hydroxymethyl]-5,7-dimethyl-5,6-dihydronaphthalen-2-yl]-3-pyridinyl]-1,1-dimethylurea

C32H32FN5O3 — CID 142333996

About 3-[5-[(5R)-8-[[[6-(4-fluorophenoxy)-3-pyridinyl]amino]-hydroxymethyl]-5,7-dimethyl-5,6-dihydronaphthalen-2-yl]-3-pyridinyl]-1,1-dimethylurea

3-[5-[(5R)-8-[[[6-(4-fluorophenoxy)-3-pyridinyl]amino]-hydroxymethyl]-5,7-dimethyl-5,6-dihydronaphthalen-2-yl]-3-pyridinyl]-1,1-dimethylurea (PubChem CID 142333996) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is 3-[5-[(5R)-8-[[[6-(4-fluorophenoxy)-3-pyridinyl]amino]-hydroxymethyl]-5,7-dimethyl-5,6-dihydronaphthalen-2-yl]-3-pyridinyl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[5-[(5R)-8-[[[6-(4-fluorophenoxy)-3-pyridinyl]amino]-hydroxymethyl]-5,7-dimethyl-5,6-dihydronaphthalen-2-yl]-3-pyridinyl]-1,1-dimethylurea
• PubChem CID: 142333996
• Molecular Formula: C32H32FN5O3
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.25
• IUPAC Name: 3-[5-[(5R)-8-[[[6-(4-fluorophenoxy)-3-pyridinyl]amino]-hydroxymethyl]-5,7-dimethyl-5,6-dihydronaphthalen-2-yl]-3-pyridinyl]-1,1-dimethylurea
• SMILES: CC1=C(C(O)Nc2ccc(Oc3ccc(F)cc3)nc2)c2cc(-c3cncc(NC(=O)N(C)C)c3)ccc2[C@H](C)C1
• InChI: InChI=1S/C32H32FN5O3/c1-19-13-20(2)30(31(39)36-24-8-12-29(35-18-24)41-26-9-6-23(33)7-10-26)28-15-21(5-11-27(19)28)22-14-25(17-34-16-22)37-32(40)38(3)4/h5-12,14-19,31,36,39H,13H2,1-4H3,(H,37,40)/t19-,31?/m1/s1
• InChIKey: UIKHAUWISIJTOQ-MFUYNUFSSA-N
• XLogP: 6.88
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5R)-8-[[[6-(4-fluorophenoxy)-3-pyridinyl]amino]-hydroxymethyl]-5,7-dimethyl-5,6-dihydronaphthalen-2-yl]-3-pyridinyl]-1,1-dimethylurea?

The IUPAC name of 3-[5-[(5R)-8-[[[6-(4-fluorophenoxy)-3-pyridinyl]amino]-hydroxymethyl]-5,7-dimethyl-5,6-dihydronaphthalen-2-yl]-3-pyridinyl]-1,1-dimethylurea (CID 142333996) is 3-[5-[(5R)-8-[[[6-(4-fluorophenoxy)-3-pyridinyl]amino]-hydroxymethyl]-5,7-dimethyl-5,6-dihydronaphthalen-2-yl]-3-pyridinyl]-1,1-dimethylurea.

What is the SMILES notation for 3-[5-[(5R)-8-[[[6-(4-fluorophenoxy)-3-pyridinyl]amino]-hydroxymethyl]-5,7-dimethyl-5,6-dihydronaphthalen-2-yl]-3-pyridinyl]-1,1-dimethylurea?

The canonical SMILES for 3-[5-[(5R)-8-[[[6-(4-fluorophenoxy)-3-pyridinyl]amino]-hydroxymethyl]-5,7-dimethyl-5,6-dihydronaphthalen-2-yl]-3-pyridinyl]-1,1-dimethylurea is CC1=C(C(O)Nc2ccc(Oc3ccc(F)cc3)nc2)c2cc(-c3cncc(NC(=O)N(C)C)c3)ccc2[C@H](C)C1.

What is the InChIKey of 3-[5-[(5R)-8-[[[6-(4-fluorophenoxy)-3-pyridinyl]amino]-hydroxymethyl]-5,7-dimethyl-5,6-dihydronaphthalen-2-yl]-3-pyridinyl]-1,1-dimethylurea?

The InChIKey is UIKHAUWISIJTOQ-MFUYNUFSSA-N. The full InChI is InChI=1S/C32H32FN5O3/c1-19-13-20(2)30(31(39)36-24-8-12-29(35-18-24)41-26-9-6-23(33)7-10-26)28-15-21(5-11-27(19)28)22-14-25(17-34-16-22)37-32(40)38(3)4/h5-12,14-19,31,36,39H,13H2,1-4H3,(H,37,40)/t19-,31?/m1/s1.

What are the key properties of 3-[5-[(5R)-8-[[[6-(4-fluorophenoxy)-3-pyridinyl]amino]-hydroxymethyl]-5,7-dimethyl-5,6-dihydronaphthalen-2-yl]-3-pyridinyl]-1,1-dimethylurea?

3-[5-[(5R)-8-[[[6-(4-fluorophenoxy)-3-pyridinyl]amino]-hydroxymethyl]-5,7-dimethyl-5,6-dihydronaphthalen-2-yl]-3-pyridinyl]-1,1-dimethylurea has a molecular weight of 553.64 g/mol, XLogP of 6.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(5R)-8-[[[6-(4-fluorophenoxy)-3-pyridinyl]amino]-hydroxymethyl]-5,7-dimethyl-5,6-dihydronaphthalen-2-yl]-3-pyridinyl]-1,1-dimethylurea is sourced from PubChem (CID 142333996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).