N-[4-fluoro-3-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C23H14F4N6O — CID 46879460

IUPACN-[4-fluoro-3-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(F)c(-c2ccnc3c(-c4cn[nH]c4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H14F4N6O/c24-19-5-4-16(32-22(34)13-2-1-3-15(8-13)23(25,26)27)9-17(19)20-6-7-28-21-18(12-31-33(20)21)14-10-29-30-11-14/h1-12H,(H,29,30)(H,32,34)
InChIKeyAHQVZQVSHSOLDM-UHFFFAOYSA-N
MW466.40 g/mol
LogP5.20
Rot. Bonds4

About N-[4-fluoro-3-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-fluoro-3-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46879460) has the molecular formula C23H14F4N6O and a molecular weight of 466.40 g/mol. Its IUPAC name is N-[4-fluoro-3-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46879460
Molecular FormulaC23H14F4N6O
Molecular Weight466.40 g/mol
Exact Mass466.12
IUPAC NameN-[4-fluoro-3-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(F)c(-c2ccnc3c(-c4cn[nH]c4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H14F4N6O/c24-19-5-4-16(32-22(34)13-2-1-3-15(8-13)23(25,26)27)9-17(19)20-6-7-28-21-18(12-31-33(20)21)14-10-29-30-11-14/h1-12H,(H,29,30)(H,32,34)
InChIKeyAHQVZQVSHSOLDM-UHFFFAOYSA-N
XLogP5.20
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.40
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-fluoro-3-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46879460) is N-[4-fluoro-3-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-fluoro-3-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-fluoro-3-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(F)c(-c2ccnc3c(-c4cn[nH]c4)cnn23)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-fluoro-3-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is AHQVZQVSHSOLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N6O/c24-19-5-4-16(32-22(34)13-2-1-3-15(8-13)23(25,26)27)9-17(19)20-6-7-28-21-18(12-31-33(20)21)14-10-29-30-11-14/h1-12H,(H,29,30)(H,32,34).
What are the key properties of N-[4-fluoro-3-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-fluoro-3-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 466.40 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46879460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).