1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone

C31H43F2N5O2 — CID 131989776

About 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone

1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone (PubChem CID 131989776) has the molecular formula C31H43F2N5O2 and a molecular weight of 555.71 g/mol. Its IUPAC name is 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
• PubChem CID: 131989776
• Molecular Formula: C31H43F2N5O2
• Molecular Weight: 555.71 g/mol
• Exact Mass: 555.34
• IUPAC Name: 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
• SMILES: C=C1C=C2C(=CN1Cc1ccc(F)cc1F)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1[C@H](C)COC[C@H]1C)CC2(C)C
• InChI: InChI=1S/C31H43F2N5O2/c1-20-12-36(26(11-34-20)14-37-22(3)17-40-18-23(37)4)16-30(39)38-19-31(5,6)27-9-21(2)35(15-29(27)38)13-24-7-8-25(32)10-28(24)33/h7-10,15,20,22-23,26,34H,2,11-14,16-19H2,1,3-6H3/t20-,22-,23-,26-/m1/s1
• InChIKey: MTBOFOVENPOLQU-HUBRGWSESA-N
• XLogP: 3.70
• TPSA: 51.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.71
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone (CID 131989776) is 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone.

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

The canonical SMILES for 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone is C=C1C=C2C(=CN1Cc1ccc(F)cc1F)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1[C@H](C)COC[C@H]1C)CC2(C)C.

What is the InChIKey of 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?

The InChIKey is MTBOFOVENPOLQU-HUBRGWSESA-N. The full InChI is InChI=1S/C31H43F2N5O2/c1-20-12-36(26(11-34-20)14-37-22(3)17-40-18-23(37)4)16-30(39)38-19-31(5,6)27-9-21(2)35(15-29(27)38)13-24-7-8-25(32)10-28(24)33/h7-10,15,20,22-23,26,34H,2,11-14,16-19H2,1,3-6H3/t20-,22-,23-,26-/m1/s1.

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

1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone has a molecular weight of 555.71 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-methylidene-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 131989776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).