4-[5-ethoxy-2-fluoro-N-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

C33H38F7N5O7 — CID 87586058

About 4-[5-ethoxy-2-fluoro-N-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

4-[5-ethoxy-2-fluoro-N-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87586058) has the molecular formula C33H38F7N5O7 and a molecular weight of 749.68 g/mol. Its IUPAC name is 4-[5-ethoxy-2-fluoro-N-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[5-ethoxy-2-fluoro-N-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87586058
• Molecular Formula: C33H38F7N5O7
• Molecular Weight: 749.68 g/mol
• Exact Mass: 749.27
• IUPAC Name: 4-[5-ethoxy-2-fluoro-N-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2cccc(N3CCC[C@@H]3CO)n2)c2cc(OCC)cc(OC(C)C)c2F)cc1
• InChI: InChI=1S/C29H36FN5O3.2C2HF3O2/c1-4-37-24-15-25(28(30)26(16-24)38-19(2)3)35(22-12-10-20(11-13-22)29(31)32)17-21-7-5-9-27(33-21)34-14-6-8-23(34)18-36;2*3-2(4,5)1(6)7/h5,7,9-13,15-16,19,23,36H,4,6,8,14,17-18H2,1-3H3,(H3,31,32);2*(H,6,7)/t23-;;/m1../s1
• InChIKey: XGCBTDGFHAZJGR-MQWQBNKOSA-N
• XLogP: 6.26
• TPSA: 182.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.68
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethoxy-2-fluoro-N-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[5-ethoxy-2-fluoro-N-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 87586058) is 4-[5-ethoxy-2-fluoro-N-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[5-ethoxy-2-fluoro-N-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[5-ethoxy-2-fluoro-N-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(N(Cc2cccc(N3CCC[C@@H]3CO)n2)c2cc(OCC)cc(OC(C)C)c2F)cc1.

What is the InChIKey of 4-[5-ethoxy-2-fluoro-N-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XGCBTDGFHAZJGR-MQWQBNKOSA-N. The full InChI is InChI=1S/C29H36FN5O3.2C2HF3O2/c1-4-37-24-15-25(28(30)26(16-24)38-19(2)3)35(22-12-10-20(11-13-22)29(31)32)17-21-7-5-9-27(33-21)34-14-6-8-23(34)18-36;2*3-2(4,5)1(6)7/h5,7,9-13,15-16,19,23,36H,4,6,8,14,17-18H2,1-3H3,(H3,31,32);2*(H,6,7)/t23-;;/m1../s1.

What are the key properties of 4-[5-ethoxy-2-fluoro-N-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

4-[5-ethoxy-2-fluoro-N-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 749.68 g/mol, XLogP of 6.26, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-ethoxy-2-fluoro-N-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87586058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).