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

C39H43FN4O5 — CID 86576962

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C39H43FN4O5/c1-21-24-11-9-17-48-34(24)29(40)18-26(21)33-27-19-31(43(6)36(27)42-22(2)32(33)35(38(46)47)49-39(3,4)5)37(45)44-15-13-23(14-16-44)28-20-41-30-12-8-7-10-25(28)30/h7-8,10,12,18-20,23,35,41H,9,11,13-17H2,1-6H3,(H,46,47)/t35-/m0/s1
InChIKeyCQSSHUCCPYMVMH-DHUJRADRSA-N
MW666.79 g/mol
LogP7.76
Rot. Bonds6

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

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86576962) has the molecular formula C39H43FN4O5 and a molecular weight of 666.79 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86576962
Molecular FormulaC39H43FN4O5
Molecular Weight666.79 g/mol
Exact Mass666.32
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C39H43FN4O5/c1-21-24-11-9-17-48-34(24)29(40)18-26(21)33-27-19-31(43(6)36(27)42-22(2)32(33)35(38(46)47)49-39(3,4)5)37(45)44-15-13-23(14-16-44)28-20-41-30-12-8-7-10-25(28)30/h7-8,10,12,18-20,23,35,41H,9,11,13-17H2,1-6H3,(H,46,47)/t35-/m0/s1
InChIKeyCQSSHUCCPYMVMH-DHUJRADRSA-N
XLogP7.76
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86576962) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-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-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CQSSHUCCPYMVMH-DHUJRADRSA-N. The full InChI is InChI=1S/C39H43FN4O5/c1-21-24-11-9-17-48-34(24)29(40)18-26(21)33-27-19-31(43(6)36(27)42-22(2)32(33)35(38(46)47)49-39(3,4)5)37(45)44-15-13-23(14-16-44)28-20-41-30-12-8-7-10-25(28)30/h7-8,10,12,18-20,23,35,41H,9,11,13-17H2,1-6H3,(H,46,47)/t35-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 666.79 g/mol, XLogP of 7.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86576962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).