1-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;methane

C29H40F3N5O — CID 157227993

About 1-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;methane

1-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;methane (PubChem CID 157227993) has the molecular formula C29H40F3N5O and a molecular weight of 531.67 g/mol. Its IUPAC name is 1-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;methane.

Molecular Properties

• Compound Name: 1-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;methane
• PubChem CID: 157227993
• Molecular Formula: C29H40F3N5O
• Molecular Weight: 531.67 g/mol
• Exact Mass: 531.32
• IUPAC Name: 1-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;methane
• SMILES: C.C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(F)(F)c4ccccc4)cc32)[C@@H](CN2CC[C@@H](F)C2)CN1
• InChI: InChI=1S/C28H36F3N5O.CH4/c1-19-14-35(23(13-32-19)16-34-10-9-22(29)15-34)17-25(37)36-18-27(2,3)26-24(36)11-21(12-33-26)28(30,31)20-7-5-4-6-8-20;/h4-8,11-12,19,22-23,32H,9-10,13-18H2,1-3H3;1H4/t19-,22-,23-;/m1./s1
• InChIKey: ATTPOVGKNQPGBV-LXPSFQFGSA-N
• XLogP: 4.19
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.67
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;methane?

The IUPAC name of 1-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;methane (CID 157227993) is 1-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;methane.

What is the SMILES notation for 1-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;methane?

The canonical SMILES for 1-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;methane is C.C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(F)(F)c4ccccc4)cc32)[C@@H](CN2CC[C@@H](F)C2)CN1.

What is the InChIKey of 1-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;methane?

The InChIKey is ATTPOVGKNQPGBV-LXPSFQFGSA-N. The full InChI is InChI=1S/C28H36F3N5O.CH4/c1-19-14-35(23(13-32-19)16-34-10-9-22(29)15-34)17-25(37)36-18-27(2,3)26-24(36)11-21(12-33-26)28(30,31)20-7-5-4-6-8-20;/h4-8,11-12,19,22-23,32H,9-10,13-18H2,1-3H3;1H4/t19-,22-,23-;/m1./s1.

What are the key properties of 1-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;methane?

1-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;methane has a molecular weight of 531.67 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[difluoro(phenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone;methane is sourced from PubChem (CID 157227993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).