2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide;dihydrochloride

C29H29Cl2F2N5O4 — CID 25197195

About 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide;dihydrochloride

2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide;dihydrochloride (PubChem CID 25197195) has the molecular formula C29H29Cl2F2N5O4 and a molecular weight of 620.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide;dihydrochloride
• PubChem CID: 25197195
• Molecular Formula: C29H29Cl2F2N5O4
• Molecular Weight: 620.48 g/mol
• Exact Mass: 619.16
• IUPAC Name: 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide;dihydrochloride
• SMILES: Cl.Cl.O=C(CN1CCCC1)NCC#Cc1cnccc1Oc1ccc(NC(=O)NC(=O)Cc2ccc(F)cc2)cc1F
• InChI: InChI=1S/C29H27F2N5O4.2ClH/c30-22-7-5-20(6-8-22)16-27(37)35-29(39)34-23-9-10-26(24(31)17-23)40-25-11-13-32-18-21(25)4-3-12-33-28(38)19-36-14-1-2-15-36;;/h5-11,13,17-18H,1-2,12,14-16,19H2,(H,33,38)(H2,34,35,37,39);2*1H
• InChIKey: CVNLEAWAPDDYKZ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.48
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide;dihydrochloride?

The IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide;dihydrochloride (CID 25197195) is 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide;dihydrochloride.

What is the SMILES notation for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide;dihydrochloride?

The canonical SMILES for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide;dihydrochloride is Cl.Cl.O=C(CN1CCCC1)NCC#Cc1cnccc1Oc1ccc(NC(=O)NC(=O)Cc2ccc(F)cc2)cc1F.

What is the InChIKey of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide;dihydrochloride?

The InChIKey is CVNLEAWAPDDYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O4.2ClH/c30-22-7-5-20(6-8-22)16-27(37)35-29(39)34-23-9-10-26(24(31)17-23)40-25-11-13-32-18-21(25)4-3-12-33-28(38)19-36-14-1-2-15-36;;/h5-11,13,17-18H,1-2,12,14-16,19H2,(H,33,38)(H2,34,35,37,39);2*1H.

What are the key properties of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide;dihydrochloride?

2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide;dihydrochloride has a molecular weight of 620.48 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-[3-[(2-pyrrolidin-1-ylacetyl)amino]prop-1-ynyl]-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide;dihydrochloride is sourced from PubChem (CID 25197195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).