4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile

C21H13F2N5O2 — CID 164538897

IUPAC4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile
SMILESN#Cc1cc(Nc2ccc3c(c2)OC(F)(F)O3)cc(Nc2ccc3cc[nH]c3c2)n1
InChIInChI=1S/C21H13F2N5O2/c22-21(23)29-18-4-3-14(9-19(18)30-21)26-15-7-16(11-24)28-20(10-15)27-13-2-1-12-5-6-25-17(12)8-13/h1-10,25H,(H2,26,27,28)
InChIKeyGBYNEYNCXIJZRN-UHFFFAOYSA-N
MW405.36 g/mol
LogP5.24
Rot. Bonds4

About 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile

4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile (PubChem CID 164538897) has the molecular formula C21H13F2N5O2 and a molecular weight of 405.36 g/mol. Its IUPAC name is 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile
PubChem CID164538897
Molecular FormulaC21H13F2N5O2
Molecular Weight405.36 g/mol
Exact Mass405.10
IUPAC Name4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile
SMILESN#Cc1cc(Nc2ccc3c(c2)OC(F)(F)O3)cc(Nc2ccc3cc[nH]c3c2)n1
InChIInChI=1S/C21H13F2N5O2/c22-21(23)29-18-4-3-14(9-19(18)30-21)26-15-7-16(11-24)28-20(10-15)27-13-2-1-12-5-6-25-17(12)8-13/h1-10,25H,(H2,26,27,28)
InChIKeyGBYNEYNCXIJZRN-UHFFFAOYSA-N
XLogP5.24
TPSA94.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.36
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(4-chloro-1H-indol-6-yl)amino]-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carbonitrile
CID 164538841
4-[(3,5-difluorophenyl)methoxy]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile
CID 171850814
4-(2-cyclopropylethoxy)-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile
CID 175628729
6-(1H-indol-6-ylamino)-4-[2-(2-methyl-1,3-thiazol-5-yl)ethoxy]pyridine-2-carbonitrile
CID 171850799
6-(1H-indol-6-ylamino)-4-(2,3,5-trifluorophenoxy)pyridine-2-carbonitrile
CID 171850874
4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile
CID 171850779
6-(1H-indol-6-ylamino)-4-[3-(trifluoromethyl)phenoxy]pyridine-2-carbonitrile
CID 171850841
6-(1H-indol-6-ylamino)-4-[[2-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbonitrile
CID 171850947
N-[2-[5-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-3-pyridinyl]propyl]-6-(1H-indol-6-ylamino)-4-[[6-(trifluoromethoxy)-3-pyridinyl]amino]pyridine-2-carbonitrilium
CID 164538895
6-[(4-chloro-1H-indol-6-yl)amino]-4-[(1,3-dimethylindazol-5-yl)amino]pyridine-2-carbonitrile
CID 164538913
6-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-N-ethylpyridine-2,6-diamine
CID 80769194
N-pyridin-4-yl-1H-indol-6-amine
CID 19047631

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile?
The IUPAC name of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile (CID 164538897) is 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile?
The canonical SMILES for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile is N#Cc1cc(Nc2ccc3c(c2)OC(F)(F)O3)cc(Nc2ccc3cc[nH]c3c2)n1.
What is the InChIKey of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile?
The InChIKey is GBYNEYNCXIJZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N5O2/c22-21(23)29-18-4-3-14(9-19(18)30-21)26-15-7-16(11-24)28-20(10-15)27-13-2-1-12-5-6-25-17(12)8-13/h1-10,25H,(H2,26,27,28).
What are the key properties of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile?
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile has a molecular weight of 405.36 g/mol, XLogP of 5.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile is sourced from PubChem (CID 164538897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).