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

C17H15F2N5O — CID 134190005

IUPAC3-(3,3-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC(F)(F)CCc1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIInChI=1S/C17H15F2N5O/c1-17(18,19)7-6-12-11-5-4-10(9-14(11)25-24-12)21-16-15-13(22-23-16)3-2-8-20-15/h2-5,8-9H,6-7H2,1H3,(H2,21,22,23)
InChIKeyRBGJFLQWZYORKI-UHFFFAOYSA-N
MW343.34 g/mol
LogP4.43
Rot. Bonds5

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

3-(3,3-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 134190005) has the molecular formula C17H15F2N5O and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-(3,3-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-(3,3-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID134190005
Molecular FormulaC17H15F2N5O
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name3-(3,3-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC(F)(F)CCc1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIInChI=1S/C17H15F2N5O/c1-17(18,19)7-6-12-11-5-4-10(9-14(11)25-24-12)21-16-15-13(22-23-16)3-2-8-20-15/h2-5,8-9H,6-7H2,1H3,(H2,21,22,23)
InChIKeyRBGJFLQWZYORKI-UHFFFAOYSA-N
XLogP4.43
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-(3,3-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (CID 134190005) is 3-(3,3-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-(3,3-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-(3,3-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is CC(F)(F)CCc1noc2cc(Nc3n[nH]c4cccnc34)ccc12.
What is the InChIKey of 3-(3,3-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is RBGJFLQWZYORKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O/c1-17(18,19)7-6-12-11-5-4-10(9-14(11)25-24-12)21-16-15-13(22-23-16)3-2-8-20-15/h2-5,8-9H,6-7H2,1H3,(H2,21,22,23).
What are the key properties of 3-(3,3-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
3-(3,3-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 343.34 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).