1-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-ethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone

C26H41F2N5O2 — CID 90232131

About 1-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-ethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone

1-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-ethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone (PubChem CID 90232131) has the molecular formula C26H41F2N5O2 and a molecular weight of 493.64 g/mol. Its IUPAC name is 1-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-ethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-ethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
• PubChem CID: 90232131
• Molecular Formula: C26H41F2N5O2
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.32
• IUPAC Name: 1-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-ethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
• SMILES: CC[C@@H]1COCCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(C(F)(F)CC)cc21
• InChI: InChI=1S/C26H41F2N5O2/c1-6-20-16-35-9-8-31(20)14-21-12-29-18(3)13-32(21)15-23(34)33-17-25(4,5)24-22(33)10-19(11-30-24)26(27,28)7-2/h10-11,18,20-21,29H,6-9,12-17H2,1-5H3/t18-,20-,21-/m1/s1
• InChIKey: AQXBHZMJBDZCFT-HMXCVIKNSA-N
• XLogP: 2.98
• TPSA: 60.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-ethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-ethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone (CID 90232131) is 1-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-ethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-ethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-ethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone is CC[C@@H]1COCCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(C(F)(F)CC)cc21.

What is the InChIKey of 1-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-ethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

The InChIKey is AQXBHZMJBDZCFT-HMXCVIKNSA-N. The full InChI is InChI=1S/C26H41F2N5O2/c1-6-20-16-35-9-8-31(20)14-21-12-29-18(3)13-32(21)15-23(34)33-17-25(4,5)24-22(33)10-19(11-30-24)26(27,28)7-2/h10-11,18,20-21,29H,6-9,12-17H2,1-5H3/t18-,20-,21-/m1/s1.

What are the key properties of 1-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-ethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

1-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-ethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone has a molecular weight of 493.64 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-ethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90232131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).