1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

C20H22FN5O — CID 160559795

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

1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (PubChem CID 160559795) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
• PubChem CID: 160559795
• Molecular Formula: C20H22FN5O
• Molecular Weight: 367.43 g/mol
• Exact Mass: 367.18
• IUPAC Name: 1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
• SMILES: O=C(CNc1ccccc1F)C[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
• InChI: InChI=1S/C20H22FN5O/c21-17-5-1-2-6-18(17)23-11-15(27)10-14-4-3-9-26(12-14)20-16-7-8-22-19(16)24-13-25-20/h1-2,5-8,13-14,23H,3-4,9-12H2,(H,22,24,25)/t14-/m0/s1
• InChIKey: QZDOVYKCKGNTIT-AWEZNQCLSA-N
• XLogP: 3.38
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.43
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

The IUPAC name of 1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (CID 160559795) is 1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.

What is the SMILES notation for 1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

The canonical SMILES for 1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is O=C(CNc1ccccc1F)C[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1.

What is the InChIKey of 1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

The InChIKey is QZDOVYKCKGNTIT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22FN5O/c21-17-5-1-2-6-18(17)23-11-15(27)10-14-4-3-9-26(12-14)20-16-7-8-22-19(16)24-13-25-20/h1-2,5-8,13-14,23H,3-4,9-12H2,(H,22,24,25)/t14-/m0/s1.

What are the key properties of 1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?

1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one has a molecular weight of 367.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is sourced from PubChem (CID 160559795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).