[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-6-fluoro-2,4-dimethylphenyl] tert-butyl carbonate

C32H38BrFN4O7 — CID 172553587

IUPAC[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-6-fluoro-2,4-dimethylphenyl] tert-butyl carbonate
SMILESCc1cc2c(C#N)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(-c3c(C)cc(F)c(OC(=O)OC(C)(C)C)c3C)c2nc1Br
InChIInChI=1S/C32H38BrFN4O7/c1-16-14-21(34)23(42-29(41)45-32(10,11)12)18(3)22(16)37-25-19(13-17(2)24(33)36-25)20(15-35)26(37)38(27(39)43-30(4,5)6)28(40)44-31(7,8)9/h13-14H,1-12H3
InChIKeyANDREZYTDQYIIA-UHFFFAOYSA-N
MW689.58 g/mol
LogP8.71
Rot. Bonds3

About [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-6-fluoro-2,4-dimethylphenyl] tert-butyl carbonate

[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-6-fluoro-2,4-dimethylphenyl] tert-butyl carbonate (PubChem CID 172553587) has the molecular formula C32H38BrFN4O7 and a molecular weight of 689.58 g/mol. Its IUPAC name is [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-6-fluoro-2,4-dimethylphenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-6-fluoro-2,4-dimethylphenyl] tert-butyl carbonate
PubChem CID172553587
Molecular FormulaC32H38BrFN4O7
Molecular Weight689.58 g/mol
Exact Mass688.19
IUPAC Name[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-6-fluoro-2,4-dimethylphenyl] tert-butyl carbonate
SMILESCc1cc2c(C#N)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(-c3c(C)cc(F)c(OC(=O)OC(C)(C)C)c3C)c2nc1Br
InChIInChI=1S/C32H38BrFN4O7/c1-16-14-21(34)23(42-29(41)45-32(10,11)12)18(3)22(16)37-25-19(13-17(2)24(33)36-25)20(15-35)26(37)38(27(39)43-30(4,5)6)28(40)44-31(7,8)9/h13-14H,1-12H3
InChIKeyANDREZYTDQYIIA-UHFFFAOYSA-N
XLogP8.71
TPSA132.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.58
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-6-fluoro-2,4-dimethylphenyl] tert-butyl carbonate?
The IUPAC name of [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-6-fluoro-2,4-dimethylphenyl] tert-butyl carbonate (CID 172553587) is [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-6-fluoro-2,4-dimethylphenyl] tert-butyl carbonate.
What is the SMILES notation for [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-6-fluoro-2,4-dimethylphenyl] tert-butyl carbonate?
The canonical SMILES for [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-6-fluoro-2,4-dimethylphenyl] tert-butyl carbonate is Cc1cc2c(C#N)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n(-c3c(C)cc(F)c(OC(=O)OC(C)(C)C)c3C)c2nc1Br.
What is the InChIKey of [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-6-fluoro-2,4-dimethylphenyl] tert-butyl carbonate?
The InChIKey is ANDREZYTDQYIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrFN4O7/c1-16-14-21(34)23(42-29(41)45-32(10,11)12)18(3)22(16)37-25-19(13-17(2)24(33)36-25)20(15-35)26(37)38(27(39)43-30(4,5)6)28(40)44-31(7,8)9/h13-14H,1-12H3.
What are the key properties of [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-6-fluoro-2,4-dimethylphenyl] tert-butyl carbonate?
[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-6-fluoro-2,4-dimethylphenyl] tert-butyl carbonate has a molecular weight of 689.58 g/mol, XLogP of 8.71, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-3-cyano-5-methylpyrrolo[2,3-b]pyridin-1-yl]-6-fluoro-2,4-dimethylphenyl] tert-butyl carbonate is sourced from PubChem (CID 172553587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).