(3R)-3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one

C22H24ClFN6O — CID 67971632

IUPAC(3R)-3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
SMILESO=C1[C@H](Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C22H24ClFN6O/c23-14-9-15(24)11-16(10-14)28-19-4-2-8-30(22(19)31)17-3-1-7-29(12-17)21-18-5-6-25-20(18)26-13-27-21/h5-6,9-11,13,17,19,28H,1-4,7-8,12H2,(H,25,26,27)/t17-,19-/m1/s1
InChIKeyOVBRVYHGBQUXHR-IEBWSBKVSA-N
MW442.93 g/mol
LogP3.82
Rot. Bonds4

About (3R)-3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one

(3R)-3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one (PubChem CID 67971632) has the molecular formula C22H24ClFN6O and a molecular weight of 442.93 g/mol. Its IUPAC name is (3R)-3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
PubChem CID67971632
Molecular FormulaC22H24ClFN6O
Molecular Weight442.93 g/mol
Exact Mass442.17
IUPAC Name(3R)-3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
SMILESO=C1[C@H](Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C22H24ClFN6O/c23-14-9-15(24)11-16(10-14)28-19-4-2-8-30(22(19)31)17-3-1-7-29(12-17)21-18-5-6-25-20(18)26-13-27-21/h5-6,9-11,13,17,19,28H,1-4,7-8,12H2,(H,25,26,27)/t17-,19-/m1/s1
InChIKeyOVBRVYHGBQUXHR-IEBWSBKVSA-N
XLogP3.82
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
The IUPAC name of (3R)-3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one (CID 67971632) is (3R)-3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one.
What is the SMILES notation for (3R)-3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
The canonical SMILES for (3R)-3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one is O=C1[C@H](Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of (3R)-3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
The InChIKey is OVBRVYHGBQUXHR-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H24ClFN6O/c23-14-9-15(24)11-16(10-14)28-19-4-2-8-30(22(19)31)17-3-1-7-29(12-17)21-18-5-6-25-20(18)26-13-27-21/h5-6,9-11,13,17,19,28H,1-4,7-8,12H2,(H,25,26,27)/t17-,19-/m1/s1.
What are the key properties of (3R)-3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
(3R)-3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one has a molecular weight of 442.93 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one is sourced from PubChem (CID 67971632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).