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

C21H23ClFN7O — CID 67986446

IUPAC3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
SMILESO=C1C(Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1
InChIInChI=1S/C21H23ClFN7O/c22-13-7-14(23)9-15(8-13)27-18-4-2-6-30(21(18)31)16-3-1-5-29(11-16)20-17-10-26-28-19(17)24-12-25-20/h7-10,12,16,18,27H,1-6,11H2,(H,24,25,26,28)/t16-,18?/m1/s1
InChIKeyCOXQUJPRGLQAKZ-PYUWXLGESA-N
MW443.91 g/mol
LogP3.22
Rot. Bonds4

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

3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one (PubChem CID 67986446) has the molecular formula C21H23ClFN7O and a molecular weight of 443.91 g/mol. Its IUPAC name is 3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
PubChem CID67986446
Molecular FormulaC21H23ClFN7O
Molecular Weight443.91 g/mol
Exact Mass443.16
IUPAC Name3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
SMILESO=C1C(Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1
InChIInChI=1S/C21H23ClFN7O/c22-13-7-14(23)9-15(8-13)27-18-4-2-6-30(21(18)31)16-3-1-5-29(11-16)20-17-10-26-28-19(17)24-12-25-20/h7-10,12,16,18,27H,1-6,11H2,(H,24,25,26,28)/t16-,18?/m1/s1
InChIKeyCOXQUJPRGLQAKZ-PYUWXLGESA-N
XLogP3.22
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.22
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-fluoroanilino)-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-fluoroanilino)-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one (CID 67986446) is 3-(3-chloro-5-fluoroanilino)-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-fluoroanilino)-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-fluoroanilino)-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one is O=C1C(Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1.
What is the InChIKey of 3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
The InChIKey is COXQUJPRGLQAKZ-PYUWXLGESA-N. The full InChI is InChI=1S/C21H23ClFN7O/c22-13-7-14(23)9-15(8-13)27-18-4-2-6-30(21(18)31)16-3-1-5-29(11-16)20-17-10-26-28-19(17)24-12-25-20/h7-10,12,16,18,27H,1-6,11H2,(H,24,25,26,28)/t16-,18?/m1/s1.
What are the key properties of 3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one has a molecular weight of 443.91 g/mol, XLogP of 3.22, 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-fluoroanilino)-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one is sourced from PubChem (CID 67986446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).