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

C23H27F2N7O — CID 144710963

IUPACN-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1F)N1CCC(F)CC1)Nc1cc(C)[nH]n1
InChIInChI=1S/C23H27F2N7O/c1-14-10-17-18(28-14)4-5-19(23(17)25)33-13-27-22(32-8-6-16(24)7-9-32)12-20(26-3)29-21-11-15(2)30-31-21/h4-5,10-12,16,28H,3,6-9,13H2,1-2H3,(H2,29,30,31)/b20-12+,27-22+
InChIKeySQCJOIJTYWEYFB-BVBDMKRVSA-N
MW455.51 g/mol
LogP4.47
Rot. Bonds7

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

N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine (PubChem CID 144710963) has the molecular formula C23H27F2N7O and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine
PubChem CID144710963
Molecular FormulaC23H27F2N7O
Molecular Weight455.51 g/mol
Exact Mass455.22
IUPAC NameN-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1F)N1CCC(F)CC1)Nc1cc(C)[nH]n1
InChIInChI=1S/C23H27F2N7O/c1-14-10-17-18(28-14)4-5-19(23(17)25)33-13-27-22(32-8-6-16(24)7-9-32)12-20(26-3)29-21-11-15(2)30-31-21/h4-5,10-12,16,28H,3,6-9,13H2,1-2H3,(H2,29,30,31)/b20-12+,27-22+
InChIKeySQCJOIJTYWEYFB-BVBDMKRVSA-N
XLogP4.47
TPSA93.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.47
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-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine?
The IUPAC name of N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine (CID 144710963) is N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine.
What is the SMILES notation for N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine?
The canonical SMILES for N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine is C=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1F)N1CCC(F)CC1)Nc1cc(C)[nH]n1.
What is the InChIKey of N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine?
The InChIKey is SQCJOIJTYWEYFB-BVBDMKRVSA-N. The full InChI is InChI=1S/C23H27F2N7O/c1-14-10-17-18(28-14)4-5-19(23(17)25)33-13-27-22(32-8-6-16(24)7-9-32)12-20(26-3)29-21-11-15(2)30-31-21/h4-5,10-12,16,28H,3,6-9,13H2,1-2H3,(H2,29,30,31)/b20-12+,27-22+.
What are the key properties of N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine?
N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine has a molecular weight of 455.51 g/mol, XLogP of 4.47, 7 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-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine is sourced from PubChem (CID 144710963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).