N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-spiro[2.3]hexan-5-ylpyrrolo[2,3-c]pyridin-5-yl]acetamide

C22H23F2N5O — CID 177028829

IUPACN-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-spiro[2.3]hexan-5-ylpyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCC(=O)Nc1cc2c(-c3cc(C)nc(C(C)(F)F)n3)cn(C3CC4(CC4)C3)c2cn1
InChIInChI=1S/C22H23F2N5O/c1-12-6-17(28-20(26-12)21(3,23)24)16-11-29(14-8-22(9-14)4-5-22)18-10-25-19(7-15(16)18)27-13(2)30/h6-7,10-11,14H,4-5,8-9H2,1-3H3,(H,25,27,30)
InChIKeyNJSCQJYDMJRYFX-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.99
Rot. Bonds4

About N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-spiro[2.3]hexan-5-ylpyrrolo[2,3-c]pyridin-5-yl]acetamide

N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-spiro[2.3]hexan-5-ylpyrrolo[2,3-c]pyridin-5-yl]acetamide (PubChem CID 177028829) has the molecular formula C22H23F2N5O and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-spiro[2.3]hexan-5-ylpyrrolo[2,3-c]pyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-spiro[2.3]hexan-5-ylpyrrolo[2,3-c]pyridin-5-yl]acetamide
PubChem CID177028829
Molecular FormulaC22H23F2N5O
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC NameN-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-spiro[2.3]hexan-5-ylpyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCC(=O)Nc1cc2c(-c3cc(C)nc(C(C)(F)F)n3)cn(C3CC4(CC4)C3)c2cn1
InChIInChI=1S/C22H23F2N5O/c1-12-6-17(28-20(26-12)21(3,23)24)16-11-29(14-8-22(9-14)4-5-22)18-10-25-19(7-15(16)18)27-13(2)30/h6-7,10-11,14H,4-5,8-9H2,1-3H3,(H,25,27,30)
InChIKeyNJSCQJYDMJRYFX-UHFFFAOYSA-N
XLogP4.99
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 177028706
N-[3-[6-(cyclopropylamino)-2-(1,1-difluoroethyl)pyrimidin-4-yl]-1-ethylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 177028739
N-[1-ethyl-3-[2-(1-fluorocyclopropyl)-6-methylpyrimidin-4-yl]pyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 177028729
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-[3-[5-(2,2-difluoropropoxy)-6-oxo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyridazin-3-yl]-1-(7-oxaspiro[3.5]nonan-2-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 177149777
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]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide
CID 170640887
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-(oxolan-2-yl)-2-pyridinyl]acetamide
CID 175990768
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-spiro[2.3]hexan-5-ylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The IUPAC name of 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) is N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-spiro[2.3]hexan-5-ylpyrrolo[2,3-c]pyridin-5-yl]acetamide.
What is the SMILES notation for N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-spiro[2.3]hexan-5-ylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The canonical SMILES for N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-spiro[2.3]hexan-5-ylpyrrolo[2,3-c]pyridin-5-yl]acetamide is CC(=O)Nc1cc2c(-c3cc(C)nc(C(C)(F)F)n3)cn(C3CC4(CC4)C3)c2cn1.
What is the InChIKey of N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-spiro[2.3]hexan-5-ylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The InChIKey is NJSCQJYDMJRYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O/c1-12-6-17(28-20(26-12)21(3,23)24)16-11-29(14-8-22(9-14)4-5-22)18-10-25-19(7-15(16)18)27-13(2)30/h6-7,10-11,14H,4-5,8-9H2,1-3H3,(H,25,27,30).
What are the key properties of N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-spiro[2.3]hexan-5-ylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-spiro[2.3]hexan-5-ylpyrrolo[2,3-c]pyridin-5-yl]acetamide has a molecular weight of 411.46 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]-1-spiro[2.3]hexan-5-ylpyrrolo[2,3-c]pyridin-5-yl]acetamide is sourced from PubChem (CID 177028829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).