3-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one

C22H23ClF3N7O — CID 67972373

IUPAC3-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
SMILESO=C1C(Nc2cc(Cl)cc(C(F)(F)F)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1
InChIInChI=1S/C22H23ClF3N7O/c23-14-7-13(22(24,25)26)8-15(9-14)30-18-4-2-6-33(21(18)34)16-3-1-5-32(11-16)20-17-10-29-31-19(17)27-12-28-20/h7-10,12,16,18,30H,1-6,11H2,(H,27,28,29,31)/t16-,18?/m1/s1
InChIKeyLKWFTIRALQIRBM-PYUWXLGESA-N
MW493.92 g/mol
LogP4.10
Rot. Bonds4

About 3-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one

3-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one (PubChem CID 67972373) has the molecular formula C22H23ClF3N7O and a molecular weight of 493.92 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
PubChem CID67972373
Molecular FormulaC22H23ClF3N7O
Molecular Weight493.92 g/mol
Exact Mass493.16
IUPAC Name3-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
SMILESO=C1C(Nc2cc(Cl)cc(C(F)(F)F)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1
InChIInChI=1S/C22H23ClF3N7O/c23-14-7-13(22(24,25)26)8-15(9-14)30-18-4-2-6-33(21(18)34)16-3-1-5-32(11-16)20-17-10-29-31-19(17)27-12-28-20/h7-10,12,16,18,30H,1-6,11H2,(H,27,28,29,31)/t16-,18?/m1/s1
InChIKeyLKWFTIRALQIRBM-PYUWXLGESA-N
XLogP4.10
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.92
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
The IUPAC name of 3-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one (CID 67972373) is 3-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one is O=C1C(Nc2cc(Cl)cc(C(F)(F)F)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
The InChIKey is LKWFTIRALQIRBM-PYUWXLGESA-N. The full InChI is InChI=1S/C22H23ClF3N7O/c23-14-7-13(22(24,25)26)8-15(9-14)30-18-4-2-6-33(21(18)34)16-3-1-5-32(11-16)20-17-10-29-31-19(17)27-12-28-20/h7-10,12,16,18,30H,1-6,11H2,(H,27,28,29,31)/t16-,18?/m1/s1.
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
3-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one has a molecular weight of 493.92 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one is sourced from PubChem (CID 67972373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).