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

C28H36F3N5O — CID 90232037

IUPAC1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CC[C@H](F)C2)CN1
InChIInChI=1S/C28H36F3N5O/c1-18-13-35(23(12-32-18)15-34-7-6-22(30)14-34)16-26(37)36-17-28(2,3)27-25(36)9-19(11-33-27)8-20-4-5-21(29)10-24(20)31/h4-5,9-11,18,22-23,32H,6-8,12-17H2,1-3H3/t18-,22+,23-/m1/s1
InChIKeyKZFDFKWTHOYHFL-YFXJRYMSSA-N
MW515.62 g/mol
LogP3.28
Rot. Bonds6

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

1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone (PubChem CID 90232037) has the molecular formula C28H36F3N5O and a molecular weight of 515.62 g/mol. Its IUPAC name is 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone
PubChem CID90232037
Molecular FormulaC28H36F3N5O
Molecular Weight515.62 g/mol
Exact Mass515.29
IUPAC Name1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CC[C@H](F)C2)CN1
InChIInChI=1S/C28H36F3N5O/c1-18-13-35(23(12-32-18)15-34-7-6-22(30)14-34)16-26(37)36-17-28(2,3)27-25(36)9-19(11-33-27)8-20-4-5-21(29)10-24(20)31/h4-5,9-11,18,22-23,32H,6-8,12-17H2,1-3H3/t18-,22+,23-/m1/s1
InChIKeyKZFDFKWTHOYHFL-YFXJRYMSSA-N
XLogP3.28
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone (CID 90232037) is 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CC[C@H](F)C2)CN1.
What is the InChIKey of 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone?
The InChIKey is KZFDFKWTHOYHFL-YFXJRYMSSA-N. The full InChI is InChI=1S/C28H36F3N5O/c1-18-13-35(23(12-32-18)15-34-7-6-22(30)14-34)16-26(37)36-17-28(2,3)27-25(36)9-19(11-33-27)8-20-4-5-21(29)10-24(20)31/h4-5,9-11,18,22-23,32H,6-8,12-17H2,1-3H3/t18-,22+,23-/m1/s1.
What are the key properties of 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone?
1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone has a molecular weight of 515.62 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90232037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).