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

C18H17F2N5O — CID 134190119

IUPAC3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESCCCCC(F)(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIInChI=1S/C18H17F2N5O/c1-2-3-8-18(19,20)16-12-7-6-11(10-14(12)26-25-16)22-17-15-13(23-24-17)5-4-9-21-15/h4-7,9-10H,2-3,8H2,1H3,(H2,22,23,24)
InChIKeyZIQAOISSWNQYQN-UHFFFAOYSA-N
MW357.36 g/mol
LogP5.12
Rot. Bonds6

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

3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 134190119) has the molecular formula C18H17F2N5O and a molecular weight of 357.36 g/mol. Its IUPAC name is 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID134190119
Molecular FormulaC18H17F2N5O
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC Name3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESCCCCC(F)(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIInChI=1S/C18H17F2N5O/c1-2-3-8-18(19,20)16-12-7-6-11(10-14(12)26-25-16)22-17-15-13(23-24-17)5-4-9-21-15/h4-7,9-10H,2-3,8H2,1H3,(H2,22,23,24)
InChIKeyZIQAOISSWNQYQN-UHFFFAOYSA-N
XLogP5.12
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.36
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (CID 134190119) is 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is CCCCC(F)(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12.
What is the InChIKey of 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is ZIQAOISSWNQYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O/c1-2-3-8-18(19,20)16-12-7-6-11(10-14(12)26-25-16)22-17-15-13(23-24-17)5-4-9-21-15/h4-7,9-10H,2-3,8H2,1H3,(H2,22,23,24).
What are the key properties of 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 357.36 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).