2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide

C22H25FN4O2 — CID 90420394

IUPAC2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC(=O)N(C)C)C3)cc12
InChIInChI=1S/C22H25FN4O2/c1-26(2)21(28)13-27-9-7-14(12-27)19-11-18-16(6-8-24-22(18)25-19)17-10-15(23)4-5-20(17)29-3/h4-6,8,10-11,14H,7,9,12-13H2,1-3H3,(H,24,25)
InChIKeyDZGBCCXJVGEVJT-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.26
Rot. Bonds5

About 2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide

2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide (PubChem CID 90420394) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide
PubChem CID90420394
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC(=O)N(C)C)C3)cc12
InChIInChI=1S/C22H25FN4O2/c1-26(2)21(28)13-27-9-7-14(12-27)19-11-18-16(6-8-24-22(18)25-19)17-10-15(23)4-5-20(17)29-3/h4-6,8,10-11,14H,7,9,12-13H2,1-3H3,(H,24,25)
InChIKeyDZGBCCXJVGEVJT-UHFFFAOYSA-N
XLogP3.26
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide (CID 90420394) is 2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC(=O)N(C)C)C3)cc12.
What is the InChIKey of 2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is DZGBCCXJVGEVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-26(2)21(28)13-27-9-7-14(12-27)19-11-18-16(6-8-24-22(18)25-19)17-10-15(23)4-5-20(17)29-3/h4-6,8,10-11,14H,7,9,12-13H2,1-3H3,(H,24,25).
What are the key properties of 2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide?
2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 396.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 90420394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).