3,3-difluoro-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide

C25H25F2N5O2 — CID 140752270

IUPAC3,3-difluoro-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(F)(F)CC(N)=O)cc32)cc1
InChIInChI=1S/C25H25F2N5O2/c1-16-23(21(33)15-31-10-4-3-5-11-31)24-20(32(16)19-8-6-18(29-2)7-9-19)12-17(14-30-24)25(26,27)13-22(28)34/h6-9,12,14H,3-5,10-11,13,15H2,1H3,(H2,28,34)
InChIKeyCZRJPYBVCZWGDZ-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.52
Rot. Bonds7

About 3,3-difluoro-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide

3,3-difluoro-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide (PubChem CID 140752270) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 3,3-difluoro-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide.

Molecular Properties

Compound Name3,3-difluoro-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide
PubChem CID140752270
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name3,3-difluoro-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide
SMILES[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(F)(F)CC(N)=O)cc32)cc1
InChIInChI=1S/C25H25F2N5O2/c1-16-23(21(33)15-31-10-4-3-5-11-31)24-20(32(16)19-8-6-18(29-2)7-9-19)12-17(14-30-24)25(26,27)13-22(28)34/h6-9,12,14H,3-5,10-11,13,15H2,1H3,(H2,28,34)
InChIKeyCZRJPYBVCZWGDZ-UHFFFAOYSA-N
XLogP4.52
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
CID 140752348
3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid
CID 140752226
N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide
CID 140752206
2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methyl-N-propan-2-ylacetamide
CID 140752231
1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-thiomorpholin-4-ylethanone
CID 159622652
1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one
CID 158720175
2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone
CID 140752263
2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide
CID 140752265
1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1,1,1-trifluoro-4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one
CID 167561494
1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 158915048
1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 140752345
ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate
CID 140752289

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide?
The IUPAC name of 3,3-difluoro-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide (CID 140752270) is 3,3-difluoro-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide.
What is the SMILES notation for 3,3-difluoro-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide?
The canonical SMILES for 3,3-difluoro-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(F)(F)CC(N)=O)cc32)cc1.
What is the InChIKey of 3,3-difluoro-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide?
The InChIKey is CZRJPYBVCZWGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-16-23(21(33)15-31-10-4-3-5-11-31)24-20(32(16)19-8-6-18(29-2)7-9-19)12-17(14-30-24)25(26,27)13-22(28)34/h6-9,12,14H,3-5,10-11,13,15H2,1H3,(H2,28,34).
What are the key properties of 3,3-difluoro-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide?
3,3-difluoro-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide has a molecular weight of 465.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide is sourced from PubChem (CID 140752270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).