2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine

C23H25F2N5O2 — CID 146304287

IUPAC2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(CCN(C)C)c4)cc23)c1F
InChIInChI=1S/C23H25F2N5O2/c1-29(2)5-6-30-13-16(12-28-30)14-7-17-15(11-27-23(17)26-10-14)8-18-21(24)19(31-3)9-20(32-4)22(18)25/h7,9-13H,5-6,8H2,1-4H3,(H,26,27)
InChIKeySODVJWVFUJMAJX-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.87
Rot. Bonds8

About 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine

2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 146304287) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID146304287
Molecular FormulaC23H25F2N5O2
Molecular Weight441.48 g/mol
Exact Mass441.20
IUPAC Name2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(CCN(C)C)c4)cc23)c1F
InChIInChI=1S/C23H25F2N5O2/c1-29(2)5-6-30-13-16(12-28-30)14-7-17-15(11-27-23(17)26-10-14)8-18-21(24)19(31-3)9-20(32-4)22(18)25/h7,9-13H,5-6,8H2,1-4H3,(H,26,27)
InChIKeySODVJWVFUJMAJX-UHFFFAOYSA-N
XLogP3.87
TPSA68.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine (CID 146304287) is 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(CCN(C)C)c4)cc23)c1F.
What is the InChIKey of 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is SODVJWVFUJMAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c1-29(2)5-6-30-13-16(12-28-30)14-7-17-15(11-27-23(17)26-10-14)8-18-21(24)19(31-3)9-20(32-4)22(18)25/h7,9-13H,5-6,8H2,1-4H3,(H,26,27).
What are the key properties of 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 441.48 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 146304287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).