1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone

C31H43FN4O3 — CID 155657936

IUPAC1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone
SMILESC[C@@H]1CC[C@H](CN2CCOC[C@H]2C)N(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc32)C1
InChIInChI=1S/C31H43FN4O3/c1-21-5-10-26(16-34-11-12-39-19-22(34)2)35(15-21)17-29(38)36-20-31(3,4)30-28(36)14-24(27(18-37)33-30)13-23-6-8-25(32)9-7-23/h6-9,14,21-22,26,37H,5,10-13,15-20H2,1-4H3/t21-,22-,26-/m1/s1
InChIKeyLQRMHQVUPFUDIW-XLGIIRLISA-N
MW538.71 g/mol
LogP3.75
Rot. Bonds7

About 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone

1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 155657936) has the molecular formula C31H43FN4O3 and a molecular weight of 538.71 g/mol. Its IUPAC name is 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone
PubChem CID155657936
Molecular FormulaC31H43FN4O3
Molecular Weight538.71 g/mol
Exact Mass538.33
IUPAC Name1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone
SMILESC[C@@H]1CC[C@H](CN2CCOC[C@H]2C)N(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc32)C1
InChIInChI=1S/C31H43FN4O3/c1-21-5-10-26(16-34-11-12-39-19-22(34)2)35(15-21)17-29(38)36-20-31(3,4)30-28(36)14-24(27(18-37)33-30)13-23-6-8-25(32)9-7-23/h6-9,14,21-22,26,37H,5,10-13,15-20H2,1-4H3/t21-,22-,26-/m1/s1
InChIKeyLQRMHQVUPFUDIW-XLGIIRLISA-N
XLogP3.75
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride
CID 126506680
1-[6-[(4-fluorophenyl)methyl]-5-(1-hydroxy-2-methoxyethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 126502429
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5S)-5-methyl-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 135397708
1-[8-[(4-fluorophenyl)methyl]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 175927574
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 90232173
1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 66575131
(2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid
CID 118169723
1-[8-[(4-fluorophenyl)methyl]-11-(1-hydroxyethyl)-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 175927548
4-amino-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one;dihydrochloride
CID 126505775
1-[12-ethyl-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 175927484
1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(methylsulfonylmethyl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 176773700
1-[6-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 167526890

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone (CID 155657936) is 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone is C[C@@H]1CC[C@H](CN2CCOC[C@H]2C)N(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc32)C1.
What is the InChIKey of 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is LQRMHQVUPFUDIW-XLGIIRLISA-N. The full InChI is InChI=1S/C31H43FN4O3/c1-21-5-10-26(16-34-11-12-39-19-22(34)2)35(15-21)17-29(38)36-20-31(3,4)30-28(36)14-24(27(18-37)33-30)13-23-6-8-25(32)9-7-23/h6-9,14,21-22,26,37H,5,10-13,15-20H2,1-4H3/t21-,22-,26-/m1/s1.
What are the key properties of 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone?
1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 538.71 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155657936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).