(2S)-2-[2-[2-(4-benzoylpiperazin-1-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C41H44FN5O5 — CID 86576789

IUPAC(2S)-2-[2-[2-(4-benzoylpiperazin-1-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(N4CCN(C(=O)c5ccccc5)CC4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C41H44FN5O5/c1-24-28-13-10-20-51-36(28)31(42)22-29(24)35-30-23-32(45(6)38(30)44-25(2)34(35)37(40(49)50)52-41(3,4)5)27-14-15-43-33(21-27)46-16-18-47(19-17-46)39(48)26-11-8-7-9-12-26/h7-9,11-12,14-15,21-23,37H,10,13,16-20H2,1-6H3,(H,49,50)/t37-/m0/s1
InChIKeyWNCVZDYDTBBRGT-QNGWXLTQSA-N
MW705.83 g/mol
LogP7.29
Rot. Bonds7

About (2S)-2-[2-[2-(4-benzoylpiperazin-1-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-[2-(4-benzoylpiperazin-1-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86576789) has the molecular formula C41H44FN5O5 and a molecular weight of 705.83 g/mol. Its IUPAC name is (2S)-2-[2-[2-(4-benzoylpiperazin-1-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-[2-(4-benzoylpiperazin-1-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86576789
Molecular FormulaC41H44FN5O5
Molecular Weight705.83 g/mol
Exact Mass705.33
IUPAC Name(2S)-2-[2-[2-(4-benzoylpiperazin-1-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(N4CCN(C(=O)c5ccccc5)CC4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C41H44FN5O5/c1-24-28-13-10-20-51-36(28)31(42)22-29(24)35-30-23-32(45(6)38(30)44-25(2)34(35)37(40(49)50)52-41(3,4)5)27-14-15-43-33(21-27)46-16-18-47(19-17-46)39(48)26-11-8-7-9-12-26/h7-9,11-12,14-15,21-23,37H,10,13,16-20H2,1-6H3,(H,49,50)/t37-/m0/s1
InChIKeyWNCVZDYDTBBRGT-QNGWXLTQSA-N
XLogP7.29
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.83
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[2-[2-(4-benzoylpiperazin-1-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-(4-benzoylpiperazin-1-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-[2-(4-benzoylpiperazin-1-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86576789) is (2S)-2-[2-[2-(4-benzoylpiperazin-1-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-[2-(4-benzoylpiperazin-1-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-[2-(4-benzoylpiperazin-1-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3ccnc(N4CCN(C(=O)c5ccccc5)CC4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[2-(4-benzoylpiperazin-1-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WNCVZDYDTBBRGT-QNGWXLTQSA-N. The full InChI is InChI=1S/C41H44FN5O5/c1-24-28-13-10-20-51-36(28)31(42)22-29(24)35-30-23-32(45(6)38(30)44-25(2)34(35)37(40(49)50)52-41(3,4)5)27-14-15-43-33(21-27)46-16-18-47(19-17-46)39(48)26-11-8-7-9-12-26/h7-9,11-12,14-15,21-23,37H,10,13,16-20H2,1-6H3,(H,49,50)/t37-/m0/s1.
What are the key properties of (2S)-2-[2-[2-(4-benzoylpiperazin-1-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-[2-(4-benzoylpiperazin-1-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 705.83 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[2-(4-benzoylpiperazin-1-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86576789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).