N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-2,3,5,6-tetrafluoropyridin-4-amine

C18H17F4N5O2 — CID 155487893

IUPACN-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-2,3,5,6-tetrafluoropyridin-4-amine
SMILESCOc1cccc(OCCCN)c1-c1cc(Nc2c(F)c(F)nc(F)c2F)n[nH]1
InChIInChI=1S/C18H17F4N5O2/c1-28-10-4-2-5-11(29-7-3-6-23)13(10)9-8-12(27-26-9)24-16-14(19)17(21)25-18(22)15(16)20/h2,4-5,8H,3,6-7,23H2,1H3,(H2,24,25,26,27)
InChIKeyQUUHJOOWCFYNQV-UHFFFAOYSA-N
MW411.36 g/mol
LogP3.51
Rot. Bonds8

About N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-2,3,5,6-tetrafluoropyridin-4-amine

N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-2,3,5,6-tetrafluoropyridin-4-amine (PubChem CID 155487893) has the molecular formula C18H17F4N5O2 and a molecular weight of 411.36 g/mol. Its IUPAC name is N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-2,3,5,6-tetrafluoropyridin-4-amine.

Molecular Properties

Compound NameN-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-2,3,5,6-tetrafluoropyridin-4-amine
PubChem CID155487893
Molecular FormulaC18H17F4N5O2
Molecular Weight411.36 g/mol
Exact Mass411.13
IUPAC NameN-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-2,3,5,6-tetrafluoropyridin-4-amine
SMILESCOc1cccc(OCCCN)c1-c1cc(Nc2c(F)c(F)nc(F)c2F)n[nH]1
InChIInChI=1S/C18H17F4N5O2/c1-28-10-4-2-5-11(29-7-3-6-23)13(10)9-8-12(27-26-9)24-16-14(19)17(21)25-18(22)15(16)20/h2,4-5,8H,3,6-7,23H2,1H3,(H2,24,25,26,27)
InChIKeyQUUHJOOWCFYNQV-UHFFFAOYSA-N
XLogP3.51
TPSA98.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Prexasertib
CID 46700756
Chk1-IN-5
CID 130299459
ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate
CID 130299467
Prexasertib dihydrochloride
CID 46700755
Prexasertib trifluroacetate
CID 155487852
N-(5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)-2,3,5,6-tetrafluoropyridin-4-amine trifluroacetate
CID 155487879
N-(5-(2-(3-aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)isonicotinamide trifluroacetate
CID 155487887
(S)-5-((5-(2-((1-aminopropan-2-yl)oxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)amino)pyrazine-2-carbonitrile trifluroacetate
CID 155487897
N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-amine
CID 95806964
N-(2,4-difluorophenyl)-3-(2,4-dimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-6-amine
CID 11660934
[1-(4-Fluoro-phenoxy)-6,8-dimethoxy-isoquinolin-3-yl]-(5-methyl-1H-pyrazol-3-yl)-amine
CID 57799817
5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 130299456

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-2,3,5,6-tetrafluoropyridin-4-amine?
The IUPAC name of N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-2,3,5,6-tetrafluoropyridin-4-amine (CID 155487893) is N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-2,3,5,6-tetrafluoropyridin-4-amine.
What is the SMILES notation for N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-2,3,5,6-tetrafluoropyridin-4-amine?
The canonical SMILES for N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-2,3,5,6-tetrafluoropyridin-4-amine is COc1cccc(OCCCN)c1-c1cc(Nc2c(F)c(F)nc(F)c2F)n[nH]1.
What is the InChIKey of N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-2,3,5,6-tetrafluoropyridin-4-amine?
The InChIKey is QUUHJOOWCFYNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N5O2/c1-28-10-4-2-5-11(29-7-3-6-23)13(10)9-8-12(27-26-9)24-16-14(19)17(21)25-18(22)15(16)20/h2,4-5,8H,3,6-7,23H2,1H3,(H2,24,25,26,27).
What are the key properties of N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-2,3,5,6-tetrafluoropyridin-4-amine?
N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-2,3,5,6-tetrafluoropyridin-4-amine has a molecular weight of 411.36 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-2,3,5,6-tetrafluoropyridin-4-amine is sourced from PubChem (CID 155487893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).