2-fluoro-N-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide

C29H23FN8O2 — CID 172533186

IUPAC2-fluoro-N-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
SMILESO=C(c1ccc(-n2nnc3cccnc32)cc1F)N(c1nccc2cc(-c3ncco3)ccc12)[C@@H]1CCCNC1
InChIInChI=1S/C29H23FN8O2/c30-24-16-20(38-27-25(35-36-38)4-2-11-32-27)6-8-23(24)29(39)37(21-3-1-10-31-17-21)26-22-7-5-19(28-34-13-14-40-28)15-18(22)9-12-33-26/h2,4-9,11-16,21,31H,1,3,10,17H2/t21-/m1/s1
InChIKeyUQKPMIKCRBGJNZ-OAQYLSRUSA-N
MW534.56 g/mol
LogP4.56
Rot. Bonds5

About 2-fluoro-N-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide

2-fluoro-N-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide (PubChem CID 172533186) has the molecular formula C29H23FN8O2 and a molecular weight of 534.56 g/mol. Its IUPAC name is 2-fluoro-N-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
PubChem CID172533186
Molecular FormulaC29H23FN8O2
Molecular Weight534.56 g/mol
Exact Mass534.19
IUPAC Name2-fluoro-N-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
SMILESO=C(c1ccc(-n2nnc3cccnc32)cc1F)N(c1nccc2cc(-c3ncco3)ccc12)[C@@H]1CCCNC1
InChIInChI=1S/C29H23FN8O2/c30-24-16-20(38-27-25(35-36-38)4-2-11-32-27)6-8-23(24)29(39)37(21-3-1-10-31-17-21)26-22-7-5-19(28-34-13-14-40-28)15-18(22)9-12-33-26/h2,4-9,11-16,21,31H,1,3,10,17H2/t21-/m1/s1
InChIKeyUQKPMIKCRBGJNZ-OAQYLSRUSA-N
XLogP4.56
TPSA114.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
The IUPAC name of 2-fluoro-N-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide (CID 172533186) is 2-fluoro-N-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide.
What is the SMILES notation for 2-fluoro-N-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
The canonical SMILES for 2-fluoro-N-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide is O=C(c1ccc(-n2nnc3cccnc32)cc1F)N(c1nccc2cc(-c3ncco3)ccc12)[C@@H]1CCCNC1.
What is the InChIKey of 2-fluoro-N-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
The InChIKey is UQKPMIKCRBGJNZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H23FN8O2/c30-24-16-20(38-27-25(35-36-38)4-2-11-32-27)6-8-23(24)29(39)37(21-3-1-10-31-17-21)26-22-7-5-19(28-34-13-14-40-28)15-18(22)9-12-33-26/h2,4-9,11-16,21,31H,1,3,10,17H2/t21-/m1/s1.
What are the key properties of 2-fluoro-N-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide?
2-fluoro-N-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide has a molecular weight of 534.56 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide is sourced from PubChem (CID 172533186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).