1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione;2-[1-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile

C53H53F2N13O5 — CID 144571606

About 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione;2-[1-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile

1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione;2-[1-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile (PubChem CID 144571606) has the molecular formula C53H53F2N13O5 and a molecular weight of 990.09 g/mol. Its IUPAC name is 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione;2-[1-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile.

Molecular Properties

• Compound Name: 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione;2-[1-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile
• PubChem CID: 144571606
• Molecular Formula: C53H53F2N13O5
• Molecular Weight: 990.09 g/mol
• Exact Mass: 989.43
• IUPAC Name: 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione;2-[1-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile
• SMILES: N#CC(c1ccccc1)C1CCN(C(=O)C(=O)c2c[nH]c3c(N(N)/C=C\N)ncc(F)c23)CC1.N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)c[nH]c12
• InChI: InChI=1S/C29H29FN6O3.C24H24FN7O2/c30-23-18-34-27(36(32)16-13-31)25-24(23)22(17-33-25)26(37)28(38)35-14-11-21(12-15-35)29(39,19-7-3-1-4-8-19)20-9-5-2-6-10-20;25-19-14-30-23(32(28)11-8-26)21-20(19)18(13-29-21)22(33)24(34)31-9-6-16(7-10-31)17(12-27)15-4-2-1-3-5-15/h1-10,13,16-18,21,33,39H,11-12,14-15,31-32H2;1-5,8,11,13-14,16-17,29H,6-7,9-10,26,28H2/b16-13-;11-8-
• InChIKey: XQLVOXIGPWACQG-DJPQOZMCSA-N
• XLogP: 5.71
• TPSA: 286.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	990.09
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione;2-[1-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile?

The IUPAC name of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione;2-[1-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile (CID 144571606) is 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione;2-[1-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile.

What is the SMILES notation for 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione;2-[1-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile?

The canonical SMILES for 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione;2-[1-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile is N#CC(c1ccccc1)C1CCN(C(=O)C(=O)c2c[nH]c3c(N(N)/C=C\N)ncc(F)c23)CC1.N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)c[nH]c12.

What is the InChIKey of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione;2-[1-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile?

The InChIKey is XQLVOXIGPWACQG-DJPQOZMCSA-N. The full InChI is InChI=1S/C29H29FN6O3.C24H24FN7O2/c30-23-18-34-27(36(32)16-13-31)25-24(23)22(17-33-25)26(37)28(38)35-14-11-21(12-15-35)29(39,19-7-3-1-4-8-19)20-9-5-2-6-10-20;25-19-14-30-23(32(28)11-8-26)21-20(19)18(13-29-21)22(33)24(34)31-9-6-16(7-10-31)17(12-27)15-4-2-1-3-5-15/h1-10,13,16-18,21,33,39H,11-12,14-15,31-32H2;1-5,8,11,13-14,16-17,29H,6-7,9-10,26,28H2/b16-13-;11-8-.

What are the key properties of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione;2-[1-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile?

1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione;2-[1-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile has a molecular weight of 990.09 g/mol, XLogP of 5.71, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione;2-[1-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile is sourced from PubChem (CID 144571606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).