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

C32H46FN5O4 — CID 126502429

IUPAC1-[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
SMILESCOCC(O)c1nc2c(cc1Cc1ccc(F)cc1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCOC[C@H]1C)CC2(C)C
InChIInChI=1S/C32H46FN5O4/c1-21-15-37(26(14-34-21)16-36-10-11-42-18-22(36)2)17-29(40)38-20-32(3,4)31-27(38)13-24(30(35-31)28(39)19-41-5)12-23-6-8-25(33)9-7-23/h6-9,13,21-22,26,28,34,39H,10-12,14-20H2,1-5H3/t21-,22-,26-,28?/m1/s1
InChIKeyIQVZEQQRGHXQHW-XCPOIBNVSA-N
MW583.75 g/mol
LogP2.50
Rot. Bonds9

About 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

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 (PubChem CID 126502429) has the molecular formula C32H46FN5O4 and a molecular weight of 583.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID126502429
Molecular FormulaC32H46FN5O4
Molecular Weight583.75 g/mol
Exact Mass583.35
IUPAC Name1-[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
SMILESCOCC(O)c1nc2c(cc1Cc1ccc(F)cc1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCOC[C@H]1C)CC2(C)C
InChIInChI=1S/C32H46FN5O4/c1-21-15-37(26(14-34-21)16-36-10-11-42-18-22(36)2)17-29(40)38-20-32(3,4)31-27(38)13-24(30(35-31)28(39)19-41-5)12-23-6-8-25(33)9-7-23/h6-9,13,21-22,26,28,34,39H,10-12,14-20H2,1-5H3/t21-,22-,26-,28?/m1/s1
InChIKeyIQVZEQQRGHXQHW-XCPOIBNVSA-N
XLogP2.50
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.75
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 142773200
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-[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-[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-[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-c]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 66575131
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-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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(O)c1nc2c(cc1Cc1ccc(F)cc1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCOC[C@H]1C)CC2(C)C.
What is the InChIKey of 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?
The InChIKey is IQVZEQQRGHXQHW-XCPOIBNVSA-N. The full InChI is InChI=1S/C32H46FN5O4/c1-21-15-37(26(14-34-21)16-36-10-11-42-18-22(36)2)17-29(40)38-20-32(3,4)31-27(38)13-24(30(35-31)28(39)19-41-5)12-23-6-8-25(33)9-7-23/h6-9,13,21-22,26,28,34,39H,10-12,14-20H2,1-5H3/t21-,22-,26-,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 583.75 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126502429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).