1-[5-fluoro-6-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methyl]-2-pyridinyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)urea

C32H36F2N6O4 — CID 166057722

About 1-[5-fluoro-6-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methyl]-2-pyridinyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)urea

1-[5-fluoro-6-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methyl]-2-pyridinyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)urea (PubChem CID 166057722) has the molecular formula C32H36F2N6O4 and a molecular weight of 606.67 g/mol. Its IUPAC name is 1-[5-fluoro-6-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methyl]-2-pyridinyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-[5-fluoro-6-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methyl]-2-pyridinyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)urea
• PubChem CID: 166057722
• Molecular Formula: C32H36F2N6O4
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.28
• IUPAC Name: 1-[5-fluoro-6-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methyl]-2-pyridinyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)urea
• SMILES: C=CC(=O)N1CCN(Cc2cc(F)c(-c3c(F)ccc4c3OCCO4)nc2N(C(N)=O)c2c(C)ccnc2C(C)C)[C@@H](C)C1
• InChI: InChI=1S/C32H36F2N6O4/c1-6-25(41)39-12-11-38(20(5)16-39)17-21-15-23(34)28(26-22(33)7-8-24-30(26)44-14-13-43-24)37-31(21)40(32(35)42)29-19(4)9-10-36-27(29)18(2)3/h6-10,15,18,20H,1,11-14,16-17H2,2-5H3,(H2,35,42)/t20-/m0/s1
• InChIKey: LNAYVYHNVGETHA-FQEVSTJZSA-N
• XLogP: 5.06
• TPSA: 114.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methyl]-2-pyridinyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)urea?

The IUPAC name of 1-[5-fluoro-6-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methyl]-2-pyridinyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)urea (CID 166057722) is 1-[5-fluoro-6-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methyl]-2-pyridinyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)urea.

What is the SMILES notation for 1-[5-fluoro-6-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methyl]-2-pyridinyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)urea?

The canonical SMILES for 1-[5-fluoro-6-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methyl]-2-pyridinyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)urea is C=CC(=O)N1CCN(Cc2cc(F)c(-c3c(F)ccc4c3OCCO4)nc2N(C(N)=O)c2c(C)ccnc2C(C)C)[C@@H](C)C1.

What is the InChIKey of 1-[5-fluoro-6-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methyl]-2-pyridinyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)urea?

The InChIKey is LNAYVYHNVGETHA-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H36F2N6O4/c1-6-25(41)39-12-11-38(20(5)16-39)17-21-15-23(34)28(26-22(33)7-8-24-30(26)44-14-13-43-24)37-31(21)40(32(35)42)29-19(4)9-10-36-27(29)18(2)3/h6-10,15,18,20H,1,11-14,16-17H2,2-5H3,(H2,35,42)/t20-/m0/s1.

What are the key properties of 1-[5-fluoro-6-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methyl]-2-pyridinyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)urea?

1-[5-fluoro-6-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methyl]-2-pyridinyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)urea has a molecular weight of 606.67 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-6-(6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methyl]-2-pyridinyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)urea is sourced from PubChem (CID 166057722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).