N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine

C16H14F3IN4O — CID 155135728

IUPACN-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(Nc1ccn2ncc(I)c2n1)c1cc(F)ccc1OCC(F)F
InChIInChI=1S/C16H14F3IN4O/c1-9(11-6-10(17)2-3-13(11)25-8-14(18)19)22-15-4-5-24-16(23-15)12(20)7-21-24/h2-7,9,14H,8H2,1H3,(H,22,23)
InChIKeyINNAUVNCIYGWDB-UHFFFAOYSA-N
MW462.21 g/mol
LogP4.29
Rot. Bonds6

About N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine

N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 155135728) has the molecular formula C16H14F3IN4O and a molecular weight of 462.21 g/mol. Its IUPAC name is N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID155135728
Molecular FormulaC16H14F3IN4O
Molecular Weight462.21 g/mol
Exact Mass462.02
IUPAC NameN-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(Nc1ccn2ncc(I)c2n1)c1cc(F)ccc1OCC(F)F
InChIInChI=1S/C16H14F3IN4O/c1-9(11-6-10(17)2-3-13(11)25-8-14(18)19)22-15-4-5-24-16(23-15)12(20)7-21-24/h2-7,9,14H,8H2,1H3,(H,22,23)
InChIKeyINNAUVNCIYGWDB-UHFFFAOYSA-N
XLogP4.29
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.21
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 155135605
2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol
CID 163625527
5-[[(1R)-1-[5-fluoro-2-[(2R)-2-hydroxypropoxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 152501893
N-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 175003528
4-fluoro-2-[(1R)-1-(pyrazolo[1,5-a]pyrimidin-5-ylamino)ethyl]phenol;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 165016154
N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 164786297
N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 165066506
5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 155279094
N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 165037245
N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-[1-[fluoro(phosphanyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 170260329
5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid
CID 175921425
2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine
CID 118265530

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine (CID 155135728) is N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine is CC(Nc1ccn2ncc(I)c2n1)c1cc(F)ccc1OCC(F)F.
What is the InChIKey of N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is INNAUVNCIYGWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3IN4O/c1-9(11-6-10(17)2-3-13(11)25-8-14(18)19)22-15-4-5-24-16(23-15)12(20)7-21-24/h2-7,9,14H,8H2,1H3,(H,22,23).
What are the key properties of N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine?
N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 462.21 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 155135728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).