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

C25H28F3N7O — CID 144622343

IUPACN-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine
SMILESC=N/C(=C\C(=N/COc1cc(F)c2[nH]c(C)cc2c1F)N1CCC(F)CC1)Nc1cc(/C=C/C)[nH]n1
InChIInChI=1S/C25H28F3N7O/c1-4-5-17-11-22(34-33-17)32-21(29-3)13-23(35-8-6-16(26)7-9-35)30-14-36-20-12-19(27)25-18(24(20)28)10-15(2)31-25/h4-5,10-13,16,31H,3,6-9,14H2,1-2H3,(H2,32,33,34)/b5-4+,21-13+,30-23+
InChIKeySKJGHDXOGKHZHU-UYUIJZEDSA-N
MW499.54 g/mol
LogP5.33
Rot. Bonds8

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

N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine (PubChem CID 144622343) has the molecular formula C25H28F3N7O and a molecular weight of 499.54 g/mol. Its IUPAC name is N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine
PubChem CID144622343
Molecular FormulaC25H28F3N7O
Molecular Weight499.54 g/mol
Exact Mass499.23
IUPAC NameN-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine
SMILESC=N/C(=C\C(=N/COc1cc(F)c2[nH]c(C)cc2c1F)N1CCC(F)CC1)Nc1cc(/C=C/C)[nH]n1
InChIInChI=1S/C25H28F3N7O/c1-4-5-17-11-22(34-33-17)32-21(29-3)13-23(35-8-6-16(26)7-9-35)30-14-36-20-12-19(27)25-18(24(20)28)10-15(2)31-25/h4-5,10-13,16,31H,3,6-9,14H2,1-2H3,(H2,32,33,34)/b5-4+,21-13+,30-23+
InChIKeySKJGHDXOGKHZHU-UYUIJZEDSA-N
XLogP5.33
TPSA93.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine?
The IUPAC name of N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine (CID 144622343) is N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine.
What is the SMILES notation for N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine?
The canonical SMILES for N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine is C=N/C(=C\C(=N/COc1cc(F)c2[nH]c(C)cc2c1F)N1CCC(F)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]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine?
The InChIKey is SKJGHDXOGKHZHU-UYUIJZEDSA-N. The full InChI is InChI=1S/C25H28F3N7O/c1-4-5-17-11-22(34-33-17)32-21(29-3)13-23(35-8-6-16(26)7-9-35)30-14-36-20-12-19(27)25-18(24(20)28)10-15(2)31-25/h4-5,10-13,16,31H,3,6-9,14H2,1-2H3,(H2,32,33,34)/b5-4+,21-13+,30-23+.
What are the key properties of N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine?
N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine has a molecular weight of 499.54 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine is sourced from PubChem (CID 144622343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).