N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-propan-2-yl-1H-pyrazol-3-amine

C25H32F2N8O — CID 144711056

About N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-propan-2-yl-1H-pyrazol-3-amine

N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-propan-2-yl-1H-pyrazol-3-amine (PubChem CID 144711056) has the molecular formula C25H32F2N8O and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-propan-2-yl-1H-pyrazol-3-amine.

Molecular Properties

• Compound Name: N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-propan-2-yl-1H-pyrazol-3-amine
• PubChem CID: 144711056
• Molecular Formula: C25H32F2N8O
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.27
• IUPAC Name: N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-propan-2-yl-1H-pyrazol-3-amine
• SMILES: C=N/C(=C\C(=N/COc1cc(F)c2[nH]c(C)cc2c1F)N1CCN(C)CC1)Nc1cc(C(C)C)[nH]n1
• InChI: InChI=1S/C25H32F2N8O/c1-15(2)19-12-22(33-32-19)31-21(28-4)13-23(35-8-6-34(5)7-9-35)29-14-36-20-11-18(26)25-17(24(20)27)10-16(3)30-25/h10-13,15,30H,4,6-9,14H2,1-3,5H3,(H2,31,32,33)/b21-13+,29-23+
• InChIKey: ISNWAKFNCRCSAV-VTNXTIATSA-N
• XLogP: 4.24
• TPSA: 96.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-propan-2-yl-1H-pyrazol-3-amine?

The IUPAC name of N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-propan-2-yl-1H-pyrazol-3-amine (CID 144711056) is N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-propan-2-yl-1H-pyrazol-3-amine.

What is the SMILES notation for N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-propan-2-yl-1H-pyrazol-3-amine?

The canonical SMILES for N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-propan-2-yl-1H-pyrazol-3-amine is C=N/C(=C\C(=N/COc1cc(F)c2[nH]c(C)cc2c1F)N1CCN(C)CC1)Nc1cc(C(C)C)[nH]n1.

What is the InChIKey of N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-propan-2-yl-1H-pyrazol-3-amine?

The InChIKey is ISNWAKFNCRCSAV-VTNXTIATSA-N. The full InChI is InChI=1S/C25H32F2N8O/c1-15(2)19-12-22(33-32-19)31-21(28-4)13-23(35-8-6-34(5)7-9-35)29-14-36-20-11-18(26)25-17(24(20)27)10-16(3)30-25/h10-13,15,30H,4,6-9,14H2,1-3,5H3,(H2,31,32,33)/b21-13+,29-23+.

What are the key properties of N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-propan-2-yl-1H-pyrazol-3-amine?

N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-propan-2-yl-1H-pyrazol-3-amine has a molecular weight of 498.58 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-propan-2-yl-1H-pyrazol-3-amine is sourced from PubChem (CID 144711056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).