2-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide

C22H22F2N4O — CID 90412283

IUPAC2-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CC=C(c2cc3c(-c4cccc(F)c4F)ccnc3[nH]2)CC1
InChIInChI=1S/C22H22F2N4O/c1-27(2)20(29)13-28-10-7-14(8-11-28)19-12-17-15(6-9-25-22(17)26-19)16-4-3-5-18(23)21(16)24/h3-7,9,12H,8,10-11,13H2,1-2H3,(H,25,26)
InChIKeyRWAFBHKTQOMMGW-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.69
Rot. Bonds4

About 2-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide

2-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide (PubChem CID 90412283) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide
PubChem CID90412283
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name2-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CC=C(c2cc3c(-c4cccc(F)c4F)ccnc3[nH]2)CC1
InChIInChI=1S/C22H22F2N4O/c1-27(2)20(29)13-28-10-7-14(8-11-28)19-12-17-15(6-9-25-22(17)26-19)16-4-3-5-18(23)21(16)24/h3-7,9,12H,8,10-11,13H2,1-2H3,(H,25,26)
InChIKeyRWAFBHKTQOMMGW-UHFFFAOYSA-N
XLogP3.69
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide (CID 90412283) is 2-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CC=C(c2cc3c(-c4cccc(F)c4F)ccnc3[nH]2)CC1.
What is the InChIKey of 2-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide?
The InChIKey is RWAFBHKTQOMMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O/c1-27(2)20(29)13-28-10-7-14(8-11-28)19-12-17-15(6-9-25-22(17)26-19)16-4-3-5-18(23)21(16)24/h3-7,9,12H,8,10-11,13H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide?
2-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide has a molecular weight of 396.44 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 90412283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).