N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C29H23F4N7O3 — CID 71578371

IUPACN-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Nc2ncnc3c2ncn3C2CCCCO2)c(F)c1)c1cccn(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C29H23F4N7O3/c30-21-14-18(37-27(41)20-7-4-11-39(28(20)42)19-6-3-5-17(13-19)29(31,32)33)9-10-22(21)38-25-24-26(35-15-34-25)40(16-36-24)23-8-1-2-12-43-23/h3-7,9-11,13-16,23H,1-2,8,12H2,(H,37,41)(H,34,35,38)
InChIKeyHCIQNZZJUGUFCW-UHFFFAOYSA-N
MW593.54 g/mol
LogP5.83
Rot. Bonds6

About N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 71578371) has the molecular formula C29H23F4N7O3 and a molecular weight of 593.54 g/mol. Its IUPAC name is N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID71578371
Molecular FormulaC29H23F4N7O3
Molecular Weight593.54 g/mol
Exact Mass593.18
IUPAC NameN-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Nc2ncnc3c2ncn3C2CCCCO2)c(F)c1)c1cccn(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C29H23F4N7O3/c30-21-14-18(37-27(41)20-7-4-11-39(28(20)42)19-6-3-5-17(13-19)29(31,32)33)9-10-22(21)38-25-24-26(35-15-34-25)40(16-36-24)23-8-1-2-12-43-23/h3-7,9-11,13-16,23H,1-2,8,12H2,(H,37,41)(H,34,35,38)
InChIKeyHCIQNZZJUGUFCW-UHFFFAOYSA-N
XLogP5.83
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.54
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 71578371) is N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(Nc2ncnc3c2ncn3C2CCCCO2)c(F)c1)c1cccn(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is HCIQNZZJUGUFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N7O3/c30-21-14-18(37-27(41)20-7-4-11-39(28(20)42)19-6-3-5-17(13-19)29(31,32)33)9-10-22(21)38-25-24-26(35-15-34-25)40(16-36-24)23-8-1-2-12-43-23/h3-7,9-11,13-16,23H,1-2,8,12H2,(H,37,41)(H,34,35,38).
What are the key properties of N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 593.54 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 71578371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).