1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

C19H22F2N4O — CID 146343783

About 1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 146343783) has the molecular formula C19H22F2N4O and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 146343783
• Molecular Formula: C19H22F2N4O
• Molecular Weight: 360.41 g/mol
• Exact Mass: 360.18
• IUPAC Name: 1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](Nc2ccnc3[nH]cc([C@H]4CC4(F)F)c23)CC[C@@H]1C
• InChI: InChI=1S/C19H22F2N4O/c1-3-16(26)25-10-12(5-4-11(25)2)24-15-6-7-22-18-17(15)13(9-23-18)14-8-19(14,20)21/h3,6-7,9,11-12,14H,1,4-5,8,10H2,2H3,(H2,22,23,24)/t11-,12+,14+/m0/s1
• InChIKey: XMBGAQAPDXMCFD-OUCADQQQSA-N
• XLogP: 3.66
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.41
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 146343783) is 1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2ccnc3[nH]cc([C@H]4CC4(F)F)c23)CC[C@@H]1C.

What is the InChIKey of 1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The InChIKey is XMBGAQAPDXMCFD-OUCADQQQSA-N. The full InChI is InChI=1S/C19H22F2N4O/c1-3-16(26)25-10-12(5-4-11(25)2)24-15-6-7-22-18-17(15)13(9-23-18)14-8-19(14,20)21/h3,6-7,9,11-12,14H,1,4-5,8,10H2,2H3,(H2,22,23,24)/t11-,12+,14+/m0/s1.

What are the key properties of 1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 360.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146343783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).