5-fluoro-N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine

C23H15F2N7O — CID 171803732

IUPAC5-fluoro-N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine
SMILESFc1ccc2onc(NCc3ccc(-c4ccnc5nc(-c6cn[nH]c6)[nH]c45)cc3F)c2c1
InChIInChI=1S/C23H15F2N7O/c24-15-3-4-19-17(8-15)22(32-33-19)27-9-13-2-1-12(7-18(13)25)16-5-6-26-23-20(16)30-21(31-23)14-10-28-29-11-14/h1-8,10-11H,9H2,(H,27,32)(H,28,29)(H,26,30,31)
InChIKeyVPYQYPNYEXBOMP-UHFFFAOYSA-N
MW443.42 g/mol
LogP5.05
Rot. Bonds5

About 5-fluoro-N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine

5-fluoro-N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine (PubChem CID 171803732) has the molecular formula C23H15F2N7O and a molecular weight of 443.42 g/mol. Its IUPAC name is 5-fluoro-N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name5-fluoro-N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine
PubChem CID171803732
Molecular FormulaC23H15F2N7O
Molecular Weight443.42 g/mol
Exact Mass443.13
IUPAC Name5-fluoro-N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine
SMILESFc1ccc2onc(NCc3ccc(-c4ccnc5nc(-c6cn[nH]c6)[nH]c45)cc3F)c2c1
InChIInChI=1S/C23H15F2N7O/c24-15-3-4-19-17(8-15)22(32-33-19)27-9-13-2-1-12(7-18(13)25)16-5-6-26-23-20(16)30-21(31-23)14-10-28-29-11-14/h1-8,10-11H,9H2,(H,27,32)(H,28,29)(H,26,30,31)
InChIKeyVPYQYPNYEXBOMP-UHFFFAOYSA-N
XLogP5.05
TPSA108.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 5-fluoro-N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine (CID 171803732) is 5-fluoro-N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 5-fluoro-N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 5-fluoro-N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine is Fc1ccc2onc(NCc3ccc(-c4ccnc5nc(-c6cn[nH]c6)[nH]c45)cc3F)c2c1.
What is the InChIKey of 5-fluoro-N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine?
The InChIKey is VPYQYPNYEXBOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N7O/c24-15-3-4-19-17(8-15)22(32-33-19)27-9-13-2-1-12(7-18(13)25)16-5-6-26-23-20(16)30-21(31-23)14-10-28-29-11-14/h1-8,10-11H,9H2,(H,27,32)(H,28,29)(H,26,30,31).
What are the key properties of 5-fluoro-N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine?
5-fluoro-N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine has a molecular weight of 443.42 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 171803732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).