1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione

C27H29FN8O3 — CID 144571598

About 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione

1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione (PubChem CID 144571598) has the molecular formula C27H29FN8O3 and a molecular weight of 532.58 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-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
• PubChem CID: 144571598
• Molecular Formula: C27H29FN8O3
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.23
• IUPAC Name: 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
• SMILES: Cn1ccnc1C(O)(c1ccccc1)C1CCN(C(=O)C(=O)c2c[nH]c3c(N(N)/C=C\N)ncc(F)c23)CC1
• InChI: InChI=1S/C27H29FN8O3/c1-34-14-10-31-26(34)27(39,17-5-3-2-4-6-17)18-7-11-35(12-8-18)25(38)23(37)19-15-32-22-21(19)20(28)16-33-24(22)36(30)13-9-29/h2-6,9-10,13-16,18,32,39H,7-8,11-12,29-30H2,1H3/b13-9-
• InChIKey: WDUPFBPWBFVLAX-LCYFTJDESA-N
• XLogP: 1.90
• TPSA: 159.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione (CID 144571598) is 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione.

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-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione is Cn1ccnc1C(O)(c1ccccc1)C1CCN(C(=O)C(=O)c2c[nH]c3c(N(N)/C=C\N)ncc(F)c23)CC1.

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-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione?

The InChIKey is WDUPFBPWBFVLAX-LCYFTJDESA-N. The full InChI is InChI=1S/C27H29FN8O3/c1-34-14-10-31-26(34)27(39,17-5-3-2-4-6-17)18-7-11-35(12-8-18)25(38)23(37)19-15-32-22-21(19)20(28)16-33-24(22)36(30)13-9-29/h2-6,9-10,13-16,18,32,39H,7-8,11-12,29-30H2,1H3/b13-9-.

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-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione?

1-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 532.58 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 9 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-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 144571598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).