1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1S)-1-(4-fluorophenyl)propyl]cyclopropane-1,1-dicarboxamide

C29H27F2N5O3 — CID 67397471

About 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1S)-1-(4-fluorophenyl)propyl]cyclopropane-1,1-dicarboxamide

1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1S)-1-(4-fluorophenyl)propyl]cyclopropane-1,1-dicarboxamide (PubChem CID 67397471) has the molecular formula C29H27F2N5O3 and a molecular weight of 531.56 g/mol. Its IUPAC name is 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1S)-1-(4-fluorophenyl)propyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1S)-1-(4-fluorophenyl)propyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 67397471
• Molecular Formula: C29H27F2N5O3
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.21
• IUPAC Name: 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1S)-1-(4-fluorophenyl)propyl]cyclopropane-1,1-dicarboxamide
• SMILES: CC[C@H](NC(=O)C1(C(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(F)c2)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C29H27F2N5O3/c1-3-24(18-4-6-20(30)7-5-18)35-28(38)29(11-12-29)27(37)34-21-8-9-26(23(31)14-21)39-22-10-13-32-25(15-22)19-16-33-36(2)17-19/h4-10,13-17,24H,3,11-12H2,1-2H3,(H,34,37)(H,35,38)/t24-/m0/s1
• InChIKey: AMLMYVLKGLDXQR-DEOSSOPVSA-N
• XLogP: 5.54
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1S)-1-(4-fluorophenyl)propyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1S)-1-(4-fluorophenyl)propyl]cyclopropane-1,1-dicarboxamide (CID 67397471) is 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1S)-1-(4-fluorophenyl)propyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1S)-1-(4-fluorophenyl)propyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1S)-1-(4-fluorophenyl)propyl]cyclopropane-1,1-dicarboxamide is CC[C@H](NC(=O)C1(C(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)c(F)c2)CC1)c1ccc(F)cc1.

What is the InChIKey of 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1S)-1-(4-fluorophenyl)propyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is AMLMYVLKGLDXQR-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H27F2N5O3/c1-3-24(18-4-6-20(30)7-5-18)35-28(38)29(11-12-29)27(37)34-21-8-9-26(23(31)14-21)39-22-10-13-32-25(15-22)19-16-33-36(2)17-19/h4-10,13-17,24H,3,11-12H2,1-2H3,(H,34,37)(H,35,38)/t24-/m0/s1.

What are the key properties of 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1S)-1-(4-fluorophenyl)propyl]cyclopropane-1,1-dicarboxamide?

1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1S)-1-(4-fluorophenyl)propyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 531.56 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1S)-1-(4-fluorophenyl)propyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 67397471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).