(3R,4S)-4-(aminomethyl)-N-[5-[3-(1,1-difluoroethoxy)-5-fluorophenyl]-1-[5-(2-phosphanylpropan-2-yl)-3-pyridinyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C25H28F3N6O3P — CID 170052516

About (3R,4S)-4-(aminomethyl)-N-[5-[3-(1,1-difluoroethoxy)-5-fluorophenyl]-1-[5-(2-phosphanylpropan-2-yl)-3-pyridinyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3R,4S)-4-(aminomethyl)-N-[5-[3-(1,1-difluoroethoxy)-5-fluorophenyl]-1-[5-(2-phosphanylpropan-2-yl)-3-pyridinyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 170052516) has the molecular formula C25H28F3N6O3P and a molecular weight of 548.51 g/mol. Its IUPAC name is (3R,4S)-4-(aminomethyl)-N-[5-[3-(1,1-difluoroethoxy)-5-fluorophenyl]-1-[5-(2-phosphanylpropan-2-yl)-3-pyridinyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-4-(aminomethyl)-N-[5-[3-(1,1-difluoroethoxy)-5-fluorophenyl]-1-[5-(2-phosphanylpropan-2-yl)-3-pyridinyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 170052516
• Molecular Formula: C25H28F3N6O3P
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.19
• IUPAC Name: (3R,4S)-4-(aminomethyl)-N-[5-[3-(1,1-difluoroethoxy)-5-fluorophenyl]-1-[5-(2-phosphanylpropan-2-yl)-3-pyridinyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: CC(F)(F)Oc1cc(F)cc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]3CN)nn2-c2cncc(C(C)(C)P)c2)c1
• InChI: InChI=1S/C25H28F3N6O3P/c1-24(2,38)14-6-16(11-30-10-14)34-20(13-4-15(26)7-17(5-13)37-25(3,27)28)8-21(33-34)32-23(36)19-12-31-22(35)18(19)9-29/h4-8,10-11,18-19H,9,12,29,38H2,1-3H3,(H,31,35)(H,32,33,36)/t18-,19+/m1/s1
• InChIKey: WUGUYCJJGGLVHE-MOPGFXCFSA-N
• XLogP: 3.43
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(aminomethyl)-N-[5-[3-(1,1-difluoroethoxy)-5-fluorophenyl]-1-[5-(2-phosphanylpropan-2-yl)-3-pyridinyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3R,4S)-4-(aminomethyl)-N-[5-[3-(1,1-difluoroethoxy)-5-fluorophenyl]-1-[5-(2-phosphanylpropan-2-yl)-3-pyridinyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 170052516) is (3R,4S)-4-(aminomethyl)-N-[5-[3-(1,1-difluoroethoxy)-5-fluorophenyl]-1-[5-(2-phosphanylpropan-2-yl)-3-pyridinyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-4-(aminomethyl)-N-[5-[3-(1,1-difluoroethoxy)-5-fluorophenyl]-1-[5-(2-phosphanylpropan-2-yl)-3-pyridinyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3R,4S)-4-(aminomethyl)-N-[5-[3-(1,1-difluoroethoxy)-5-fluorophenyl]-1-[5-(2-phosphanylpropan-2-yl)-3-pyridinyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is CC(F)(F)Oc1cc(F)cc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]3CN)nn2-c2cncc(C(C)(C)P)c2)c1.

What is the InChIKey of (3R,4S)-4-(aminomethyl)-N-[5-[3-(1,1-difluoroethoxy)-5-fluorophenyl]-1-[5-(2-phosphanylpropan-2-yl)-3-pyridinyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is WUGUYCJJGGLVHE-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H28F3N6O3P/c1-24(2,38)14-6-16(11-30-10-14)34-20(13-4-15(26)7-17(5-13)37-25(3,27)28)8-21(33-34)32-23(36)19-12-31-22(35)18(19)9-29/h4-8,10-11,18-19H,9,12,29,38H2,1-3H3,(H,31,35)(H,32,33,36)/t18-,19+/m1/s1.

What are the key properties of (3R,4S)-4-(aminomethyl)-N-[5-[3-(1,1-difluoroethoxy)-5-fluorophenyl]-1-[5-(2-phosphanylpropan-2-yl)-3-pyridinyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

(3R,4S)-4-(aminomethyl)-N-[5-[3-(1,1-difluoroethoxy)-5-fluorophenyl]-1-[5-(2-phosphanylpropan-2-yl)-3-pyridinyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 548.51 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-(aminomethyl)-N-[5-[3-(1,1-difluoroethoxy)-5-fluorophenyl]-1-[5-(2-phosphanylpropan-2-yl)-3-pyridinyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 170052516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).