N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-5-methyl-1H-pyrazol-3-amine

C24H28ClF3N8O — CID 144711012

IUPACN-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-5-methyl-1H-pyrazol-3-amine
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1Cl)N1CCN(CC(F)(F)F)CC1)Nc1cc(C)[nH]n1
InChIInChI=1S/C24H28ClF3N8O/c1-15-10-17-18(31-15)4-5-19(23(17)25)37-14-30-22(12-20(29-3)32-21-11-16(2)33-34-21)36-8-6-35(7-9-36)13-24(26,27)28/h4-5,10-12,31H,3,6-9,13-14H2,1-2H3,(H2,32,33,34)/b20-12+,30-22+
InChIKeyAMGMNNNZWHLACR-ZOWRSWFGSA-N
MW536.99 g/mol
LogP4.73
Rot. Bonds8

About N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-5-methyl-1H-pyrazol-3-amine

N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-5-methyl-1H-pyrazol-3-amine (PubChem CID 144711012) has the molecular formula C24H28ClF3N8O and a molecular weight of 536.99 g/mol. Its IUPAC name is N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-5-methyl-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-5-methyl-1H-pyrazol-3-amine
PubChem CID144711012
Molecular FormulaC24H28ClF3N8O
Molecular Weight536.99 g/mol
Exact Mass536.20
IUPAC NameN-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-5-methyl-1H-pyrazol-3-amine
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1Cl)N1CCN(CC(F)(F)F)CC1)Nc1cc(C)[nH]n1
InChIInChI=1S/C24H28ClF3N8O/c1-15-10-17-18(31-15)4-5-19(23(17)25)37-14-30-22(12-20(29-3)32-21-11-16(2)33-34-21)36-8-6-35(7-9-36)13-24(26,27)28/h4-5,10-12,31H,3,6-9,13-14H2,1-2H3,(H2,32,33,34)/b20-12+,30-22+
InChIKeyAMGMNNNZWHLACR-ZOWRSWFGSA-N
XLogP4.73
TPSA96.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.99
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-5-methyl-1H-pyrazol-3-amine with MolForge

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Related Compounds

US20230391786, Example 341
CID 170795271
Indol-5-ol derivative 1
CID 74221651
US12404261, Example 24
CID 164549133
US12404261, Example 79
CID 164549140
US10172858, Table 2.29
CID 136088578
2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 78427433
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 78427434
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-ylpyrimidin-4-amine
CID 78427556
2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 78427557
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-ylpyrimidin-4-amine
CID 78427558
2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-piperazin-1-yl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 78427559
2-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 78427682

Frequently Asked Questions

What is the IUPAC name of N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-5-methyl-1H-pyrazol-3-amine?
The IUPAC name of N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-5-methyl-1H-pyrazol-3-amine (CID 144711012) is N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-5-methyl-1H-pyrazol-3-amine.
What is the SMILES notation for N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-5-methyl-1H-pyrazol-3-amine?
The canonical SMILES for N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-5-methyl-1H-pyrazol-3-amine is C=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1Cl)N1CCN(CC(F)(F)F)CC1)Nc1cc(C)[nH]n1.
What is the InChIKey of N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-5-methyl-1H-pyrazol-3-amine?
The InChIKey is AMGMNNNZWHLACR-ZOWRSWFGSA-N. The full InChI is InChI=1S/C24H28ClF3N8O/c1-15-10-17-18(31-15)4-5-19(23(17)25)37-14-30-22(12-20(29-3)32-21-11-16(2)33-34-21)36-8-6-35(7-9-36)13-24(26,27)28/h4-5,10-12,31H,3,6-9,13-14H2,1-2H3,(H2,32,33,34)/b20-12+,30-22+.
What are the key properties of N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-5-methyl-1H-pyrazol-3-amine?
N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-5-methyl-1H-pyrazol-3-amine has a molecular weight of 536.99 g/mol, XLogP of 4.73, 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-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-5-methyl-1H-pyrazol-3-amine is sourced from PubChem (CID 144711012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).