3-fluoro-N-[1-[(3S,5S)-1-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide

C23H24F2N4O2 — CID 146119095

About 3-fluoro-N-[1-[(3S,5S)-1-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide

3-fluoro-N-[1-[(3S,5S)-1-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide (PubChem CID 146119095) has the molecular formula C23H24F2N4O2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-fluoro-N-[1-[(3S,5S)-1-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[1-[(3S,5S)-1-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide
• PubChem CID: 146119095
• Molecular Formula: C23H24F2N4O2
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.19
• IUPAC Name: 3-fluoro-N-[1-[(3S,5S)-1-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide
• SMILES: COC[C@@H]1C[C@H](n2cc(NC(=O)c3cccc(F)c3)cn2)CN1Cc1cccc(F)c1
• InChI: InChI=1S/C23H24F2N4O2/c1-31-15-22-10-21(14-28(22)12-16-4-2-6-18(24)8-16)29-13-20(11-26-29)27-23(30)17-5-3-7-19(25)9-17/h2-9,11,13,21-22H,10,12,14-15H2,1H3,(H,27,30)/t21-,22-/m0/s1
• InChIKey: ZGYZXINGYYSKGL-VXKWHMMOSA-N
• XLogP: 3.88
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-[(3S,5S)-1-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide?

The IUPAC name of 3-fluoro-N-[1-[(3S,5S)-1-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide (CID 146119095) is 3-fluoro-N-[1-[(3S,5S)-1-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide.

What is the SMILES notation for 3-fluoro-N-[1-[(3S,5S)-1-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide?

The canonical SMILES for 3-fluoro-N-[1-[(3S,5S)-1-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide is COC[C@@H]1C[C@H](n2cc(NC(=O)c3cccc(F)c3)cn2)CN1Cc1cccc(F)c1.

What is the InChIKey of 3-fluoro-N-[1-[(3S,5S)-1-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide?

The InChIKey is ZGYZXINGYYSKGL-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H24F2N4O2/c1-31-15-22-10-21(14-28(22)12-16-4-2-6-18(24)8-16)29-13-20(11-26-29)27-23(30)17-5-3-7-19(25)9-17/h2-9,11,13,21-22H,10,12,14-15H2,1H3,(H,27,30)/t21-,22-/m0/s1.

What are the key properties of 3-fluoro-N-[1-[(3S,5S)-1-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide?

3-fluoro-N-[1-[(3S,5S)-1-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide has a molecular weight of 426.47 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[1-[(3S,5S)-1-[(3-fluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 146119095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).