1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

C24H24FN11O2 — CID 71157620

About 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 71157620) has the molecular formula C24H24FN11O2 and a molecular weight of 517.53 g/mol. Its IUPAC name is 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 71157620
• Molecular Formula: C24H24FN11O2
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.21
• IUPAC Name: 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
• SMILES: C=N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)[C@@H](C)C3)c[nH]c12
• InChI: InChI=1S/C24H24FN11O2/c1-15-14-33(10-11-34(15)24-30-31-32-36(24)16-6-4-3-5-7-16)23(38)21(37)17-12-28-20-19(17)18(25)13-29-22(20)35(26)9-8-27-2/h3-9,12-13,15,28H,2,10-11,14,26H2,1H3/b9-8-/t15-/m0/s1
• InChIKey: KMEDYBYGKSKEKX-CDNLZTBQSA-N
• XLogP: 1.45
• TPSA: 154.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (CID 71157620) is 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is C=N/C=C\N(N)c1ncc(F)c2c(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)[C@@H](C)C3)c[nH]c12.

What is the InChIKey of 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is KMEDYBYGKSKEKX-CDNLZTBQSA-N. The full InChI is InChI=1S/C24H24FN11O2/c1-15-14-33(10-11-34(15)24-30-31-32-36(24)16-6-4-3-5-7-16)23(38)21(37)17-12-28-20-19(17)18(25)13-29-22(20)35(26)9-8-27-2/h3-9,12-13,15,28H,2,10-11,14,26H2,1H3/b9-8-/t15-/m0/s1.

What are the key properties of 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 517.53 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[amino-[(Z)-2-(methylideneamino)ethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3S)-3-methyl-4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 71157620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).