2-[4-[(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)amino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide

C19H18F2N4O3 — CID 146283900

IUPAC2-[4-[(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)amino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide
SMILESCc1ccc2c(c1Nc1nccc3c1ccn3CC(=O)N(C)C)OC(F)(F)O2
InChIInChI=1S/C19H18F2N4O3/c1-11-4-5-14-17(28-19(20,21)27-14)16(11)23-18-12-7-9-25(10-15(26)24(2)3)13(12)6-8-22-18/h4-9H,10H2,1-3H3,(H,22,23)
InChIKeyUSJFUJUKSQRQJX-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.50
Rot. Bonds4

About 2-[4-[(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)amino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide

2-[4-[(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)amino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide (PubChem CID 146283900) has the molecular formula C19H18F2N4O3 and a molecular weight of 388.37 g/mol. Its IUPAC name is 2-[4-[(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)amino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)amino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide
PubChem CID146283900
Molecular FormulaC19H18F2N4O3
Molecular Weight388.37 g/mol
Exact Mass388.13
IUPAC Name2-[4-[(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)amino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide
SMILESCc1ccc2c(c1Nc1nccc3c1ccn3CC(=O)N(C)C)OC(F)(F)O2
InChIInChI=1S/C19H18F2N4O3/c1-11-4-5-14-17(28-19(20,21)27-14)16(11)23-18-12-7-9-25(10-15(26)24(2)3)13(12)6-8-22-18/h4-9H,10H2,1-3H3,(H,22,23)
InChIKeyUSJFUJUKSQRQJX-UHFFFAOYSA-N
XLogP3.50
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-[4-[[3-methyl-5-(trifluoromethyl)-4-pyridinyl]amino]pyrrolo[3,2-c]pyridin-1-yl]acetamide
CID 146283914
2-[4-[4-fluoro-2-methyl-6-(trifluoromethyl)anilino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 146283885
N,N-dimethyl-2-[4-[2-methyl-4-(1-methylpyrazol-4-yl)-6-propan-2-ylanilino]pyrrolo[3,2-c]pyridin-1-yl]acetamide
CID 146283990
2-[4-(2-chloro-3-fluoro-6-methylanilino)pyrrolo[3,2-c]pyridin-1-yl]-N-methylacetamide
CID 153376821
2-[4-(2,4-difluoro-6-methylanilino)pyrrolo[3,2-c]pyridin-1-yl]-N-methylacetamide
CID 153376780
N,N-dimethyl-2-[4-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]imidazo[4,5-c]pyridin-1-yl]acetamide
CID 156521753
N,N-dimethyl-2-[4-[(5-methyl-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide
CID 162240410
N-(2,4-dimethyl-3-pyridinyl)-1-(2-fluorobutyl)pyrrolo[3,2-c]pyridin-4-amine
CID 162464315
2-[4-[2-fluoro-6-methyl-4-(trifluoromethyl)anilino]imidazo[4,5-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 156521862
N-(2,4-dimethyl-3-pyridinyl)-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridin-4-amine
CID 146288620
N-(2,4-dimethyl-3-pyridinyl)-1-(2-methylbutyl)pyrrolo[3,2-c]pyridin-4-amine
CID 146288653
4-[(1-butylpyrrolo[3,2-c]pyridin-4-yl)amino]-N,3,5-trimethylbenzamide
CID 146288647

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)amino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)amino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide (CID 146283900) is 2-[4-[(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)amino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)amino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)amino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide is Cc1ccc2c(c1Nc1nccc3c1ccn3CC(=O)N(C)C)OC(F)(F)O2.
What is the InChIKey of 2-[4-[(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)amino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide?
The InChIKey is USJFUJUKSQRQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3/c1-11-4-5-14-17(28-19(20,21)27-14)16(11)23-18-12-7-9-25(10-15(26)24(2)3)13(12)6-8-22-18/h4-9H,10H2,1-3H3,(H,22,23).
What are the key properties of 2-[4-[(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)amino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide?
2-[4-[(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)amino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide has a molecular weight of 388.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)amino]pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 146283900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).