methyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate

C41H46FN5O4 — CID 166799785

IUPACmethyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(N3CCN(Cc4ccc(OC)cc4)C[C@H]3c3ccccc3C(C)C)CC2)cc1Oc1cnc2[nH]cc(F)c2c1
InChIInChI=1S/C41H46FN5O4/c1-27(2)33-7-5-6-8-34(33)38-26-45(25-28-9-12-31(49-3)13-10-28)19-20-47(38)29-15-17-46(18-16-29)30-11-14-35(41(48)50-4)39(21-30)51-32-22-36-37(42)24-44-40(36)43-23-32/h5-14,21-24,27,29,38H,15-20,25-26H2,1-4H3,(H,43,44)/t38-/m0/s1
InChIKeyYNTKOOKVEOMQQW-LHEWISCISA-N
MW691.85 g/mol
LogP7.94
Rot. Bonds10

About methyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate

methyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate (PubChem CID 166799785) has the molecular formula C41H46FN5O4 and a molecular weight of 691.85 g/mol. Its IUPAC name is methyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate
PubChem CID166799785
Molecular FormulaC41H46FN5O4
Molecular Weight691.85 g/mol
Exact Mass691.35
IUPAC Namemethyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(N3CCN(Cc4ccc(OC)cc4)C[C@H]3c3ccccc3C(C)C)CC2)cc1Oc1cnc2[nH]cc(F)c2c1
InChIInChI=1S/C41H46FN5O4/c1-27(2)33-7-5-6-8-34(33)38-26-45(25-28-9-12-31(49-3)13-10-28)19-20-47(38)29-15-17-46(18-16-29)30-11-14-35(41(48)50-4)39(21-30)51-32-22-36-37(42)24-44-40(36)43-23-32/h5-14,21-24,27,29,38H,15-20,25-26H2,1-4H3,(H,43,44)/t38-/m0/s1
InChIKeyYNTKOOKVEOMQQW-LHEWISCISA-N
XLogP7.94
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.85
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate with MolForge

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Related Compounds

2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide
CID 163322038
4-[2-[(2R)-4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]benzamide
CID 177108272
N-[4-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 168755544
methyl 4-(4,4-dimethoxypiperidin-1-yl)-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzoate
CID 166800026
4-[2-[(2R)-4-(3,4-dihydro-2H-chromen-7-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 168755293
4-[6-[(2R)-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 168755574
4-[2-[(2S)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 168755714
4-[2-[4-[(4-fluoro-3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 168755590
4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 168755312
N-[[7-[(4-hydroxy-4-methylcyclohexyl)methylamino]-2,2-dimethyl-6-nitro-1,3-benzodioxol-4-yl]sulfonyl]-4-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 175680289
4-[2-[2-(5-fluoro-2-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 168755607
5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2R)-4-[(3-methoxy-4-methylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 175680306

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate (CID 166799785) is methyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(N3CCN(Cc4ccc(OC)cc4)C[C@H]3c3ccccc3C(C)C)CC2)cc1Oc1cnc2[nH]cc(F)c2c1.
What is the InChIKey of methyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate?
The InChIKey is YNTKOOKVEOMQQW-LHEWISCISA-N. The full InChI is InChI=1S/C41H46FN5O4/c1-27(2)33-7-5-6-8-34(33)38-26-45(25-28-9-12-31(49-3)13-10-28)19-20-47(38)29-15-17-46(18-16-29)30-11-14-35(41(48)50-4)39(21-30)51-32-22-36-37(42)24-44-40(36)43-23-32/h5-14,21-24,27,29,38H,15-20,25-26H2,1-4H3,(H,43,44)/t38-/m0/s1.
What are the key properties of methyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate?
methyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate has a molecular weight of 691.85 g/mol, XLogP of 7.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate is sourced from PubChem (CID 166799785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).