1-[(3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone

C19H22ClFN6O — CID 122518521

About 1-[(3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone

1-[(3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (PubChem CID 122518521) has the molecular formula C19H22ClFN6O and a molecular weight of 404.88 g/mol. Its IUPAC name is 1-[(3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
• PubChem CID: 122518521
• Molecular Formula: C19H22ClFN6O
• Molecular Weight: 404.88 g/mol
• Exact Mass: 404.15
• IUPAC Name: 1-[(3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC[C@H](CNc2nc(C3=CNC4NC=C(Cl)C=C34)ncc2F)C1
• InChI: InChI=1S/C19H22ClFN6O/c1-11(28)27-4-2-3-12(10-27)6-22-19-16(21)9-25-18(26-19)15-8-24-17-14(15)5-13(20)7-23-17/h5,7-9,12,17,23-24H,2-4,6,10H2,1H3,(H,22,25,26)/t12-,17?/m1/s1
• InChIKey: DOQBLDNRQVHGHC-MTATWXBHSA-N
• XLogP: 2.17
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.88
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[(3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (CID 122518521) is 1-[(3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[(3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@H](CNc2nc(C3=CNC4NC=C(Cl)C=C34)ncc2F)C1.

What is the InChIKey of 1-[(3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?

The InChIKey is DOQBLDNRQVHGHC-MTATWXBHSA-N. The full InChI is InChI=1S/C19H22ClFN6O/c1-11(28)27-4-2-3-12(10-27)6-22-19-16(21)9-25-18(26-19)15-8-24-17-14(15)5-13(20)7-23-17/h5,7-9,12,17,23-24H,2-4,6,10H2,1H3,(H,22,25,26)/t12-,17?/m1/s1.

What are the key properties of 1-[(3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?

1-[(3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 404.88 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 122518521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).