cis-(1S,2S)-N-[3-(2,4-dimethoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide

C24H31FN4O4Si — CID 163250815

IUPACcis-(1S,2S)-N-[3-(2,4-dimethoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1ccnc(OC)c1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12
InChIInChI=1S/C24H31FN4O4Si/c1-31-19-8-9-26-24(32-2)21(19)17-13-29(14-33-10-11-34(3,4)5)22-15(17)6-7-20(27-22)28-23(30)16-12-18(16)25/h6-9,13,16,18H,10-12,14H2,1-5H3,(H,27,28,30)/t16-,18+/m1/s1
InChIKeyFJUIIRXFVFHRAU-AEFFLSMTSA-N
MW486.62 g/mol
LogP4.72
Rot. Bonds10

About cis-(1S,2S)-N-[3-(2,4-dimethoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[3-(2,4-dimethoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 163250815) has the molecular formula C24H31FN4O4Si and a molecular weight of 486.62 g/mol. Its IUPAC name is cis-(1S,2S)-N-[3-(2,4-dimethoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[3-(2,4-dimethoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID163250815
Molecular FormulaC24H31FN4O4Si
Molecular Weight486.62 g/mol
Exact Mass486.21
IUPAC Namecis-(1S,2S)-N-[3-(2,4-dimethoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1ccnc(OC)c1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12
InChIInChI=1S/C24H31FN4O4Si/c1-31-19-8-9-26-24(32-2)21(19)17-13-29(14-33-10-11-34(3,4)5)22-15(17)6-7-20(27-22)28-23(30)16-12-18(16)25/h6-9,13,16,18H,10-12,14H2,1-5H3,(H,27,28,30)/t16-,18+/m1/s1
InChIKeyFJUIIRXFVFHRAU-AEFFLSMTSA-N
XLogP4.72
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 cis-(1S,2S)-N-[3-(2,4-dimethoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[3-(2,4-dimethoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (CID 163250815) is cis-(1S,2S)-N-[3-(2,4-dimethoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[3-(2,4-dimethoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[3-(2,4-dimethoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is COc1ccnc(OC)c1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12.
What is the InChIKey of cis-(1S,2S)-N-[3-(2,4-dimethoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is FJUIIRXFVFHRAU-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H31FN4O4Si/c1-31-19-8-9-26-24(32-2)21(19)17-13-29(14-33-10-11-34(3,4)5)22-15(17)6-7-20(27-22)28-23(30)16-12-18(16)25/h6-9,13,16,18H,10-12,14H2,1-5H3,(H,27,28,30)/t16-,18+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[3-(2,4-dimethoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[3-(2,4-dimethoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[3-(2,4-dimethoxy-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 163250815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).