N-[4-chloro-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenyl]-3-(trifluoromethyl)benzamide

C19H12ClF3N6O — CID 69239875

IUPACN-[4-chloro-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(Nc2ncnc3[nH]ncc23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12ClF3N6O/c20-14-5-4-12(27-18(30)10-2-1-3-11(6-10)19(21,22)23)7-15(14)28-16-13-8-26-29-17(13)25-9-24-16/h1-9H,(H,27,30)(H2,24,25,26,28,29)
InChIKeyOUVTZWZSVRNLFH-UHFFFAOYSA-N
MW432.79 g/mol
LogP5.02
Rot. Bonds4

About N-[4-chloro-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenyl]-3-(trifluoromethyl)benzamide

N-[4-chloro-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 69239875) has the molecular formula C19H12ClF3N6O and a molecular weight of 432.79 g/mol. Its IUPAC name is N-[4-chloro-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID69239875
Molecular FormulaC19H12ClF3N6O
Molecular Weight432.79 g/mol
Exact Mass432.07
IUPAC NameN-[4-chloro-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(Nc2ncnc3[nH]ncc23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H12ClF3N6O/c20-14-5-4-12(27-18(30)10-2-1-3-11(6-10)19(21,22)23)7-15(14)28-16-13-8-26-29-17(13)25-9-24-16/h1-9H,(H,27,30)(H2,24,25,26,28,29)
InChIKeyOUVTZWZSVRNLFH-UHFFFAOYSA-N
XLogP5.02
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.79
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-chloro-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenyl]-3-(trifluoromethyl)benzamide (CID 69239875) is N-[4-chloro-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-chloro-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-chloro-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(Cl)c(Nc2ncnc3[nH]ncc23)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OUVTZWZSVRNLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N6O/c20-14-5-4-12(27-18(30)10-2-1-3-11(6-10)19(21,22)23)7-15(14)28-16-13-8-26-29-17(13)25-9-24-16/h1-9H,(H,27,30)(H2,24,25,26,28,29).
What are the key properties of N-[4-chloro-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenyl]-3-(trifluoromethyl)benzamide?
N-[4-chloro-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 432.79 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69239875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).