6-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-propan-2-yloxycarbonylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid

C39H50FN7O5 — CID 145386496

IUPAC6-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-propan-2-yloxycarbonylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)OC(=O)N1C[C@H](CN2CCN(c3ccc(C(=O)O)cn3)C[C@H]2C)N(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)C[C@H]1C
InChIInChI=1S/C39H50FN7O5/c1-25(2)52-38(51)46-22-32(21-43-13-14-44(19-26(43)3)34-12-9-30(18-41-34)37(49)50)45(20-27(46)4)23-35(48)47-24-39(5,6)36-33(47)16-29(17-42-36)15-28-7-10-31(40)11-8-28/h7-12,16-18,25-27,32H,13-15,19-24H2,1-6H3,(H,49,50)/t26-,27-,32+/m1/s1
InChIKeyKRUVJUWMTGYWPQ-BQUQFXLMSA-N
MW715.87 g/mol
LogP4.66
Rot. Bonds9

About 6-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-propan-2-yloxycarbonylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid

6-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-propan-2-yloxycarbonylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 145386496) has the molecular formula C39H50FN7O5 and a molecular weight of 715.87 g/mol. Its IUPAC name is 6-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-propan-2-yloxycarbonylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-propan-2-yloxycarbonylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID145386496
Molecular FormulaC39H50FN7O5
Molecular Weight715.87 g/mol
Exact Mass715.39
IUPAC Name6-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-propan-2-yloxycarbonylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)OC(=O)N1C[C@H](CN2CCN(c3ccc(C(=O)O)cn3)C[C@H]2C)N(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)C[C@H]1C
InChIInChI=1S/C39H50FN7O5/c1-25(2)52-38(51)46-22-32(21-43-13-14-44(19-26(43)3)34-12-9-30(18-41-34)37(49)50)45(20-27(46)4)23-35(48)47-24-39(5,6)36-33(47)16-29(17-42-36)15-28-7-10-31(40)11-8-28/h7-12,16-18,25-27,32H,13-15,19-24H2,1-6H3,(H,49,50)/t26-,27-,32+/m1/s1
InChIKeyKRUVJUWMTGYWPQ-BQUQFXLMSA-N
XLogP4.66
TPSA122.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.87
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-propan-2-yloxycarbonylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-(2-(Hydroxymethyl)-3-(1-methyl-5-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1(2H)-one
CID 54596728
2-[3-[5-[[5-(4-Ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
CID 54596876
MK-2295 free base
CID 11670376
(S)-2-(5-Fluoro-2-(hydroxymethyl)-3-(1-methyl-5-(5-(2-methyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)-phenyl)-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1(2H)-one
CID 71526432
1-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 50961074
6-{4-[6-(4-fluoro-phenyl)-2-(2-methyl-pyrrolidin-1-yl)-pyrimidin-4-yl]-3-(R)-methyl-piperazin-1-yl}-5-methyl-nicotinic acid
CID 11554952
6-[4-[6-(4-Fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 11583748
6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 59168251
6-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 59168261
6-[(3R)-4-[2-(4-fluoro-3-methylphenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 59168265
6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 59168302
6-[(3R)-4-[2-(4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-pyridinyl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 59168318

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-propan-2-yloxycarbonylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-propan-2-yloxycarbonylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (CID 145386496) is 6-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-propan-2-yloxycarbonylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-propan-2-yloxycarbonylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-propan-2-yloxycarbonylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is CC(C)OC(=O)N1C[C@H](CN2CCN(c3ccc(C(=O)O)cn3)C[C@H]2C)N(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)C[C@H]1C.
What is the InChIKey of 6-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-propan-2-yloxycarbonylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is KRUVJUWMTGYWPQ-BQUQFXLMSA-N. The full InChI is InChI=1S/C39H50FN7O5/c1-25(2)52-38(51)46-22-32(21-43-13-14-44(19-26(43)3)34-12-9-30(18-41-34)37(49)50)45(20-27(46)4)23-35(48)47-24-39(5,6)36-33(47)16-29(17-42-36)15-28-7-10-31(40)11-8-28/h7-12,16-18,25-27,32H,13-15,19-24H2,1-6H3,(H,49,50)/t26-,27-,32+/m1/s1.
What are the key properties of 6-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-propan-2-yloxycarbonylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
6-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-propan-2-yloxycarbonylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 715.87 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-propan-2-yloxycarbonylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 145386496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).