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

C25H30ClFN8O — CID 144711043

IUPACN-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-3-[4-(2-fluoroethyl)piperazin-1-yl]-1-(methylideneamino)prop-1-enyl]-5-cyclopropyl-1H-pyrazol-3-amine
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]ccc2c1Cl)N1CCN(CCF)CC1)Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C25H30ClFN8O/c1-28-22(31-23-14-20(32-33-23)17-2-3-17)15-24(35-12-10-34(9-7-27)11-13-35)30-16-36-21-5-4-19-18(25(21)26)6-8-29-19/h4-6,8,14-15,17,29H,1-3,7,9-13,16H2,(H2,31,32,33)/b22-15+,30-24+
InChIKeyMCYSZMSPIYPYAL-VJYWDACNSA-N
MW513.02 g/mol
LogP4.40
Rot. Bonds10

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

N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-3-[4-(2-fluoroethyl)piperazin-1-yl]-1-(methylideneamino)prop-1-enyl]-5-cyclopropyl-1H-pyrazol-3-amine (PubChem CID 144711043) has the molecular formula C25H30ClFN8O and a molecular weight of 513.02 g/mol. Its IUPAC name is N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-3-[4-(2-fluoroethyl)piperazin-1-yl]-1-(methylideneamino)prop-1-enyl]-5-cyclopropyl-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-3-[4-(2-fluoroethyl)piperazin-1-yl]-1-(methylideneamino)prop-1-enyl]-5-cyclopropyl-1H-pyrazol-3-amine
PubChem CID144711043
Molecular FormulaC25H30ClFN8O
Molecular Weight513.02 g/mol
Exact Mass512.22
IUPAC NameN-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-3-[4-(2-fluoroethyl)piperazin-1-yl]-1-(methylideneamino)prop-1-enyl]-5-cyclopropyl-1H-pyrazol-3-amine
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]ccc2c1Cl)N1CCN(CCF)CC1)Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C25H30ClFN8O/c1-28-22(31-23-14-20(32-33-23)17-2-3-17)15-24(35-12-10-34(9-7-27)11-13-35)30-16-36-21-5-4-19-18(25(21)26)6-8-29-19/h4-6,8,14-15,17,29H,1-3,7,9-13,16H2,(H2,31,32,33)/b22-15+,30-24+
InChIKeyMCYSZMSPIYPYAL-VJYWDACNSA-N
XLogP4.40
TPSA96.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 54.40
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'}

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Related Compounds

N-(3-chloro-4-phenylmethoxyphenyl)-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 53374407
US20230391786, Example 341
CID 170795271
US20230391786, Example 342
CID 170795272
US12404261, Example 79
CID 164549140
US12404261, Example 123
CID 164549167
US10172858, Table 2.29
CID 136088578
6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidin-4-amine
CID 90117512
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(dimethylamino)ethyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-4,6-diamine
CID 90147095
6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(dimethylamino)ethyl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N-methylpyrimidine-4,6-diamine
CID 90147098
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 90147120
2-[(4-fluoro-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 90147243
2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-amine
CID 90147248

Frequently Asked Questions

What is the IUPAC name of N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-3-[4-(2-fluoroethyl)piperazin-1-yl]-1-(methylideneamino)prop-1-enyl]-5-cyclopropyl-1H-pyrazol-3-amine?
The IUPAC name of N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-3-[4-(2-fluoroethyl)piperazin-1-yl]-1-(methylideneamino)prop-1-enyl]-5-cyclopropyl-1H-pyrazol-3-amine (CID 144711043) is N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-3-[4-(2-fluoroethyl)piperazin-1-yl]-1-(methylideneamino)prop-1-enyl]-5-cyclopropyl-1H-pyrazol-3-amine.
What is the SMILES notation for N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-3-[4-(2-fluoroethyl)piperazin-1-yl]-1-(methylideneamino)prop-1-enyl]-5-cyclopropyl-1H-pyrazol-3-amine?
The canonical SMILES for N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-3-[4-(2-fluoroethyl)piperazin-1-yl]-1-(methylideneamino)prop-1-enyl]-5-cyclopropyl-1H-pyrazol-3-amine is C=N/C(=C\C(=N/COc1ccc2[nH]ccc2c1Cl)N1CCN(CCF)CC1)Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-3-[4-(2-fluoroethyl)piperazin-1-yl]-1-(methylideneamino)prop-1-enyl]-5-cyclopropyl-1H-pyrazol-3-amine?
The InChIKey is MCYSZMSPIYPYAL-VJYWDACNSA-N. The full InChI is InChI=1S/C25H30ClFN8O/c1-28-22(31-23-14-20(32-33-23)17-2-3-17)15-24(35-12-10-34(9-7-27)11-13-35)30-16-36-21-5-4-19-18(25(21)26)6-8-29-19/h4-6,8,14-15,17,29H,1-3,7,9-13,16H2,(H2,31,32,33)/b22-15+,30-24+.
What are the key properties of N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-3-[4-(2-fluoroethyl)piperazin-1-yl]-1-(methylideneamino)prop-1-enyl]-5-cyclopropyl-1H-pyrazol-3-amine?
N-[(Z,3E)-3-[(4-chloro-1H-indol-5-yl)oxymethylimino]-3-[4-(2-fluoroethyl)piperazin-1-yl]-1-(methylideneamino)prop-1-enyl]-5-cyclopropyl-1H-pyrazol-3-amine has a molecular weight of 513.02 g/mol, XLogP of 4.40, 10 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-1H-indol-5-yl)oxymethylimino]-3-[4-(2-fluoroethyl)piperazin-1-yl]-1-(methylideneamino)prop-1-enyl]-5-cyclopropyl-1H-pyrazol-3-amine is sourced from PubChem (CID 144711043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).