[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone

C24H27BrF3N3O2Si — CID 170548659

IUPAC[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone
SMILESC[Si](C)(C)CCOCn1cc(C(=O)c2c(F)ccc(N3CC[C@@H](F)C3)c2F)c2cc(Br)cnc21
InChIInChI=1S/C24H27BrF3N3O2Si/c1-34(2,3)9-8-33-14-31-13-18(17-10-15(25)11-29-24(17)31)23(32)21-19(27)4-5-20(22(21)28)30-7-6-16(26)12-30/h4-5,10-11,13,16H,6-9,12,14H2,1-3H3/t16-/m1/s1
InChIKeyFQODNTVPMNOQHZ-MRXNPFEDSA-N
MW554.48 g/mol
LogP6.17
Rot. Bonds8

About [5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone

[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone (PubChem CID 170548659) has the molecular formula C24H27BrF3N3O2Si and a molecular weight of 554.48 g/mol. Its IUPAC name is [5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone.

Molecular Properties

Compound Name[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone
PubChem CID170548659
Molecular FormulaC24H27BrF3N3O2Si
Molecular Weight554.48 g/mol
Exact Mass553.10
IUPAC Name[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone
SMILESC[Si](C)(C)CCOCn1cc(C(=O)c2c(F)ccc(N3CC[C@@H](F)C3)c2F)c2cc(Br)cnc21
InChIInChI=1S/C24H27BrF3N3O2Si/c1-34(2,3)9-8-33-14-31-13-18(17-10-15(25)11-29-24(17)31)23(32)21-19(27)4-5-20(22(21)28)30-7-6-16(26)12-30/h4-5,10-11,13,16H,6-9,12,14H2,1-3H3/t16-/m1/s1
InChIKeyFQODNTVPMNOQHZ-MRXNPFEDSA-N
XLogP6.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.48
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone?
The IUPAC name of [5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone (CID 170548659) is [5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone.
What is the SMILES notation for [5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone?
The canonical SMILES for [5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone is C[Si](C)(C)CCOCn1cc(C(=O)c2c(F)ccc(N3CC[C@@H](F)C3)c2F)c2cc(Br)cnc21.
What is the InChIKey of [5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone?
The InChIKey is FQODNTVPMNOQHZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27BrF3N3O2Si/c1-34(2,3)9-8-33-14-31-13-18(17-10-15(25)11-29-24(17)31)23(32)21-19(27)4-5-20(22(21)28)30-7-6-16(26)12-30/h4-5,10-11,13,16H,6-9,12,14H2,1-3H3/t16-/m1/s1.
What are the key properties of [5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone?
[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone has a molecular weight of 554.48 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone is sourced from PubChem (CID 170548659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).