1-[(3S,4R)-3-fluoro-4-[4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C32H29F2N7O4 — CID 172526414

About 1-[(3S,4R)-3-fluoro-4-[4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[(3S,4R)-3-fluoro-4-[4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 172526414) has the molecular formula C32H29F2N7O4 and a molecular weight of 613.63 g/mol. Its IUPAC name is 1-[(3S,4R)-3-fluoro-4-[4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-fluoro-4-[4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 172526414
• Molecular Formula: C32H29F2N7O4
• Molecular Weight: 613.63 g/mol
• Exact Mass: 613.22
• IUPAC Name: 1-[(3S,4R)-3-fluoro-4-[4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](Oc2cc3c(Nc4ccc(Oc5ccn(-c6ccc(C)nc6)n5)cc4F)ncnc3cc2OC)[C@@H](F)C1
• InChI: InChI=1S/C32H29F2N7O4/c1-4-31(42)40-11-9-27(24(34)17-40)45-29-14-22-26(15-28(29)43-3)36-18-37-32(22)38-25-8-7-21(13-23(25)33)44-30-10-12-41(39-30)20-6-5-19(2)35-16-20/h4-8,10,12-16,18,24,27H,1,9,11,17H2,2-3H3,(H,36,37,38)/t24-,27+/m0/s1
• InChIKey: WWJMUCOZLOGEKK-RPLLCQBOSA-N
• XLogP: 5.71
• TPSA: 116.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-fluoro-4-[4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,4R)-3-fluoro-4-[4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 172526414) is 1-[(3S,4R)-3-fluoro-4-[4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S,4R)-3-fluoro-4-[4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S,4R)-3-fluoro-4-[4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](Oc2cc3c(Nc4ccc(Oc5ccn(-c6ccc(C)nc6)n5)cc4F)ncnc3cc2OC)[C@@H](F)C1.

What is the InChIKey of 1-[(3S,4R)-3-fluoro-4-[4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is WWJMUCOZLOGEKK-RPLLCQBOSA-N. The full InChI is InChI=1S/C32H29F2N7O4/c1-4-31(42)40-11-9-27(24(34)17-40)45-29-14-22-26(15-28(29)43-3)36-18-37-32(22)38-25-8-7-21(13-23(25)33)44-30-10-12-41(39-30)20-6-5-19(2)35-16-20/h4-8,10,12-16,18,24,27H,1,9,11,17H2,2-3H3,(H,36,37,38)/t24-,27+/m0/s1.

What are the key properties of 1-[(3S,4R)-3-fluoro-4-[4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[(3S,4R)-3-fluoro-4-[4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 613.63 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-fluoro-4-[4-[2-fluoro-4-[1-(6-methyl-3-pyridinyl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172526414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).