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

C30H41F2N5O3 — CID 90145903

IUPAC1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
SMILESCC1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCOC[C@@]2(C)CO)CN1
InChIInChI=1S/C30H41F2N5O3/c1-20-14-35(24(12-33-20)15-36-7-8-40-19-30(36,4)18-38)16-28(39)37-17-29(2,3)25-13-34-23(11-27(25)37)9-21-5-6-22(31)10-26(21)32/h5-6,10-11,13,20,24,33,38H,7-9,12,14-19H2,1-4H3/t20?,24-,30-/m1/s1
InChIKeyXMILLKCOBLXFMQ-GNDWVESBSA-N
MW557.69 g/mol
LogP2.32
Rot. Bonds7

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

1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone (PubChem CID 90145903) has the molecular formula C30H41F2N5O3 and a molecular weight of 557.69 g/mol. Its IUPAC name is 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
PubChem CID90145903
Molecular FormulaC30H41F2N5O3
Molecular Weight557.69 g/mol
Exact Mass557.32
IUPAC Name1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
SMILESCC1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCOC[C@@]2(C)CO)CN1
InChIInChI=1S/C30H41F2N5O3/c1-20-14-35(24(12-33-20)15-36-7-8-40-19-30(36,4)18-38)16-28(39)37-17-29(2,3)25-13-34-23(11-27(25)37)9-21-5-6-22(31)10-26(21)32/h5-6,10-11,13,20,24,33,38H,7-9,12,14-19H2,1-4H3/t20?,24-,30-/m1/s1
InChIKeyXMILLKCOBLXFMQ-GNDWVESBSA-N
XLogP2.32
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-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-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone (CID 90145903) is 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-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-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone is CC1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2CCOC[C@@]2(C)CO)CN1.
What is the InChIKey of 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?
The InChIKey is XMILLKCOBLXFMQ-GNDWVESBSA-N. The full InChI is InChI=1S/C30H41F2N5O3/c1-20-14-35(24(12-33-20)15-36-7-8-40-19-30(36,4)18-38)16-28(39)37-17-29(2,3)25-13-34-23(11-27(25)37)9-21-5-6-22(31)10-26(21)32/h5-6,10-11,13,20,24,33,38H,7-9,12,14-19H2,1-4H3/t20?,24-,30-/m1/s1.
What are the key properties of 1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone?
1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone has a molecular weight of 557.69 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-c]pyridin-1-yl]-2-[(2R)-2-[[(3R)-3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90145903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).