N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide

C21H24F2N6O — CID 177028706

IUPACN-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCC(=O)Nc1cc2c(-c3cc(C)nc(C(C)(F)F)n3)cn(C3CCN(C)C3)c2cn1
InChIInChI=1S/C21H24F2N6O/c1-12-7-17(27-20(25-12)21(3,22)23)16-11-29(14-5-6-28(4)10-14)18-9-24-19(8-15(16)18)26-13(2)30/h7-9,11,14H,5-6,10H2,1-4H3,(H,24,26,30)
InChIKeyXUOUZGAVKQMQOS-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.75
Rot. Bonds4

About N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide

N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide (PubChem CID 177028706) has the molecular formula C21H24F2N6O and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide
PubChem CID177028706
Molecular FormulaC21H24F2N6O
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC NameN-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCC(=O)Nc1cc2c(-c3cc(C)nc(C(C)(F)F)n3)cn(C3CCN(C)C3)c2cn1
InChIInChI=1S/C21H24F2N6O/c1-12-7-17(27-20(25-12)21(3,22)23)16-11-29(14-5-6-28(4)10-14)18-9-24-19(8-15(16)18)26-13(2)30/h7-9,11,14H,5-6,10H2,1-4H3,(H,24,26,30)
InChIKeyXUOUZGAVKQMQOS-UHFFFAOYSA-N
XLogP3.75
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-spiro[2.3]hexan-5-ylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 177028829
N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(2-methoxyspiro[3.3]heptan-6-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 177028792
N-[3-[6-(cyclopropylamino)-2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 177028739
N-[3-[2-(1,1-difluoroethyl)-6-(oxetan-3-yloxy)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 177028839
N-[3-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 177028709
N-[1-ethyl-3-[2-(1-fluorocyclopropyl)-6-methylpyrimidin-4-yl]pyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 177028729
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(7-hydroxy-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)-2-pyridinyl]acetamide
CID 170730913
N-[1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide
CID 170577651
N-[1-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-3-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide
CID 177282300
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(4R)-4,5-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-2-pyridinyl]acetamide
CID 175990722
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(3S)-1-methylpyrrolidin-3-yl]-4-oxoquinoline-3-carboxylate
CID 149432883
N-[3-bromo-1-[6-cyclopropyl-2-(1,1-difluoroethyl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]acetamide
CID 170577618

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide?
The IUPAC name of N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide (CID 177028706) is N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide.
What is the SMILES notation for N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide?
The canonical SMILES for N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide is CC(=O)Nc1cc2c(-c3cc(C)nc(C(C)(F)F)n3)cn(C3CCN(C)C3)c2cn1.
What is the InChIKey of N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide?
The InChIKey is XUOUZGAVKQMQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O/c1-12-7-17(27-20(25-12)21(3,22)23)16-11-29(14-5-6-28(4)10-14)18-9-24-19(8-15(16)18)26-13(2)30/h7-9,11,14H,5-6,10H2,1-4H3,(H,24,26,30).
What are the key properties of N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide?
N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide has a molecular weight of 414.46 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide is sourced from PubChem (CID 177028706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).