N-[4-(azetidin-1-yl)-1-pyrrolidin-1-ylphthalazin-6-yl]prop-2-enamide;2,2,2-trifluoroacetic acid

C20H22F3N5O3 — CID 155582108

IUPACN-[4-(azetidin-1-yl)-1-pyrrolidin-1-ylphthalazin-6-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1ccc2c(N3CCCC3)nnc(N3CCC3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O.C2HF3O2/c1-2-16(24)19-13-6-7-14-15(12-13)18(23-10-5-11-23)21-20-17(14)22-8-3-4-9-22;3-2(4,5)1(6)7/h2,6-7,12H,1,3-5,8-11H2,(H,19,24);(H,6,7)
InChIKeyKVEVAQCBXDLZLZ-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.20
Rot. Bonds4

About N-[4-(azetidin-1-yl)-1-pyrrolidin-1-ylphthalazin-6-yl]prop-2-enamide;2,2,2-trifluoroacetic acid

N-[4-(azetidin-1-yl)-1-pyrrolidin-1-ylphthalazin-6-yl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 155582108) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is N-[4-(azetidin-1-yl)-1-pyrrolidin-1-ylphthalazin-6-yl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(azetidin-1-yl)-1-pyrrolidin-1-ylphthalazin-6-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID155582108
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC NameN-[4-(azetidin-1-yl)-1-pyrrolidin-1-ylphthalazin-6-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1ccc2c(N3CCCC3)nnc(N3CCC3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O.C2HF3O2/c1-2-16(24)19-13-6-7-14-15(12-13)18(23-10-5-11-23)21-20-17(14)22-8-3-4-9-22;3-2(4,5)1(6)7/h2,6-7,12H,1,3-5,8-11H2,(H,19,24);(H,6,7)
InChIKeyKVEVAQCBXDLZLZ-UHFFFAOYSA-N
XLogP3.20
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 139018785
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-pyrrolidin-1-ylquinazolin-7-yl]prop-2-enamide
CID 163288740
2-aminopyrimidine-5-carbonitrile;N-(2-methyl-4-pyrrolidin-1-ylquinazolin-7-yl)prop-2-enamide
CID 155581926
N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 146131067
N-(3-chlorophenyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
CID 42690640
N-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 166428681
N-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 13411359
5-(prop-2-enoylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
CID 174226668
N-[3-(oxetan-3-ylmethyl)-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 166408199
N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine
CID 153387592
N-(3-bromo-1-methylindazol-6-yl)prop-2-enamide
CID 166431642
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881

Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-1-yl)-1-pyrrolidin-1-ylphthalazin-6-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(azetidin-1-yl)-1-pyrrolidin-1-ylphthalazin-6-yl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 155582108) is N-[4-(azetidin-1-yl)-1-pyrrolidin-1-ylphthalazin-6-yl]prop-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(azetidin-1-yl)-1-pyrrolidin-1-ylphthalazin-6-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(azetidin-1-yl)-1-pyrrolidin-1-ylphthalazin-6-yl]prop-2-enamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1ccc2c(N3CCCC3)nnc(N3CCC3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(azetidin-1-yl)-1-pyrrolidin-1-ylphthalazin-6-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is KVEVAQCBXDLZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O.C2HF3O2/c1-2-16(24)19-13-6-7-14-15(12-13)18(23-10-5-11-23)21-20-17(14)22-8-3-4-9-22;3-2(4,5)1(6)7/h2,6-7,12H,1,3-5,8-11H2,(H,19,24);(H,6,7).
What are the key properties of N-[4-(azetidin-1-yl)-1-pyrrolidin-1-ylphthalazin-6-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
N-[4-(azetidin-1-yl)-1-pyrrolidin-1-ylphthalazin-6-yl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 437.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azetidin-1-yl)-1-pyrrolidin-1-ylphthalazin-6-yl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155582108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).