N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(1,1,1-trifluoroheptan-2-yl)-1,2-benzoxazol-6-amine

C20H20F3N5O — CID 149090145

IUPACN-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(1,1,1-trifluoroheptan-2-yl)-1,2-benzoxazol-6-amine
SMILESCCCCCC(c1noc2cc(Nc3n[nH]c4cccnc34)ccc12)C(F)(F)F
InChIInChI=1S/C20H20F3N5O/c1-2-3-4-6-14(20(21,22)23)17-13-9-8-12(11-16(13)29-28-17)25-19-18-15(26-27-19)7-5-10-24-18/h5,7-11,14H,2-4,6H2,1H3,(H2,25,26,27)
InChIKeyQSAGBYBDZKXHRD-UHFFFAOYSA-N
MW403.41 g/mol
LogP6.07
Rot. Bonds7

About N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(1,1,1-trifluoroheptan-2-yl)-1,2-benzoxazol-6-amine

N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(1,1,1-trifluoroheptan-2-yl)-1,2-benzoxazol-6-amine (PubChem CID 149090145) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(1,1,1-trifluoroheptan-2-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound NameN-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(1,1,1-trifluoroheptan-2-yl)-1,2-benzoxazol-6-amine
PubChem CID149090145
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC NameN-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(1,1,1-trifluoroheptan-2-yl)-1,2-benzoxazol-6-amine
SMILESCCCCCC(c1noc2cc(Nc3n[nH]c4cccnc34)ccc12)C(F)(F)F
InChIInChI=1S/C20H20F3N5O/c1-2-3-4-6-14(20(21,22)23)17-13-9-8-12(11-16(13)29-28-17)25-19-18-15(26-27-19)7-5-10-24-18/h5,7-11,14H,2-4,6H2,1H3,(H2,25,26,27)
InChIKeyQSAGBYBDZKXHRD-UHFFFAOYSA-N
XLogP6.07
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.41
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134189963
3-ethyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134189964
3-(2-methylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134189970
3-cyclopentyl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134189978
3-cyclobutyl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134189979
3-cyclobutyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134189980
3-(2,2-dimethylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134189992
3-(2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
CID 134190027
3-(1,1-difluoroethyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 134190146
3-methyl-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-5-amine
CID 134190172
3-methyl-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-5-amine
CID 134190173
3-methyl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-5-amine
CID 134190176

Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(1,1,1-trifluoroheptan-2-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(1,1,1-trifluoroheptan-2-yl)-1,2-benzoxazol-6-amine (CID 149090145) is N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(1,1,1-trifluoroheptan-2-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(1,1,1-trifluoroheptan-2-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(1,1,1-trifluoroheptan-2-yl)-1,2-benzoxazol-6-amine is CCCCCC(c1noc2cc(Nc3n[nH]c4cccnc34)ccc12)C(F)(F)F.
What is the InChIKey of N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(1,1,1-trifluoroheptan-2-yl)-1,2-benzoxazol-6-amine?
The InChIKey is QSAGBYBDZKXHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-2-3-4-6-14(20(21,22)23)17-13-9-8-12(11-16(13)29-28-17)25-19-18-15(26-27-19)7-5-10-24-18/h5,7-11,14H,2-4,6H2,1H3,(H2,25,26,27).
What are the key properties of N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(1,1,1-trifluoroheptan-2-yl)-1,2-benzoxazol-6-amine?
N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(1,1,1-trifluoroheptan-2-yl)-1,2-benzoxazol-6-amine has a molecular weight of 403.41 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-3-(1,1,1-trifluoroheptan-2-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 149090145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).