3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carbaldehyde;methanol

C25H29FN10O4 — CID 143573468

About 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carbaldehyde;methanol

3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carbaldehyde;methanol (PubChem CID 143573468) has the molecular formula C25H29FN10O4 and a molecular weight of 552.57 g/mol. Its IUPAC name is 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carbaldehyde;methanol.

Molecular Properties

• Compound Name: 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carbaldehyde;methanol
• PubChem CID: 143573468
• Molecular Formula: C25H29FN10O4
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.24
• IUPAC Name: 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carbaldehyde;methanol
• SMILES: CO.NNC(N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cc(C=O)[nH]n4)ncc(F)c23)CC1)N(N)c1ccccc1
• InChI: InChI=1S/C24H25FN10O3.CH4O/c25-17-12-29-20(18-10-14(13-36)31-32-18)21-19(17)16(11-28-21)22(37)23(38)33-6-8-34(9-7-33)24(30-26)35(27)15-4-2-1-3-5-15;1-2/h1-5,10-13,24,28,30H,6-9,26-27H2,(H,31,32);2H,1H3
• InChIKey: SQZPLWGLFNTLTJ-UHFFFAOYSA-N
• XLogP: -0.03
• TPSA: 202.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carbaldehyde;methanol?

The IUPAC name of 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carbaldehyde;methanol (CID 143573468) is 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carbaldehyde;methanol.

What is the SMILES notation for 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carbaldehyde;methanol?

The canonical SMILES for 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carbaldehyde;methanol is CO.NNC(N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cc(C=O)[nH]n4)ncc(F)c23)CC1)N(N)c1ccccc1.

What is the InChIKey of 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carbaldehyde;methanol?

The InChIKey is SQZPLWGLFNTLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN10O3.CH4O/c25-17-12-29-20(18-10-14(13-36)31-32-18)21-19(17)16(11-28-21)22(37)23(38)33-6-8-34(9-7-33)24(30-26)35(27)15-4-2-1-3-5-15;1-2/h1-5,10-13,24,28,30H,6-9,26-27H2,(H,31,32);2H,1H3.

What are the key properties of 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carbaldehyde;methanol?

3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carbaldehyde;methanol has a molecular weight of 552.57 g/mol, XLogP of -0.03, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carbaldehyde;methanol is sourced from PubChem (CID 143573468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).