2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile

C25H15ClF2N6O2S — CID 169182373

IUPAC2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCOc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2c1ccncc1
InChIInChI=1S/C25H15ClF2N6O2S/c1-35-25-32-20-17-21(36-9-8-34(24(17)33-25)11-4-6-31-7-5-11)18(26)16(19(20)28)12-2-3-14(27)22-15(12)13(10-29)23(30)37-22/h2-7H,8-9,30H2,1H3
InChIKeyZVTFOOPYLUEQBY-UHFFFAOYSA-N
MW536.95 g/mol
LogP5.83
Rot. Bonds3

About 2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 169182373) has the molecular formula C25H15ClF2N6O2S and a molecular weight of 536.95 g/mol. Its IUPAC name is 2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID169182373
Molecular FormulaC25H15ClF2N6O2S
Molecular Weight536.95 g/mol
Exact Mass536.06
IUPAC Name2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCOc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2c1ccncc1
InChIInChI=1S/C25H15ClF2N6O2S/c1-35-25-32-20-17-21(36-9-8-34(24(17)33-25)11-4-6-31-7-5-11)18(26)16(19(20)28)12-2-3-14(27)22-15(12)13(10-29)23(30)37-22/h2-7H,8-9,30H2,1H3
InChIKeyZVTFOOPYLUEQBY-UHFFFAOYSA-N
XLogP5.83
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.95
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-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

2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;O-methylhydroxylamine
CID 177217188
2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-(difluoromethyl)-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 177216914
2-amino-4-[13-[(1R)-1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopropylethyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176664083
2-amino-4-[13-(6-azabicyclo[3.1.1]heptan-3-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176724733
2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[methyl(propyl)amino]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 177217380
2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-spiro[2.3]hexan-6-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176725018
2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-(dimethylphosphorylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 177216999
6-amino-5-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridine-3-carbonitrile
CID 176664201
2-amino-4-[4-amino-12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-oxa-2,16,18-triazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170771840
2-amino-4-[11-chloro-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170772112
2-amino-4-[4-(azetidin-1-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170767685
2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-(2-propan-2-yl-2-azabicyclo[2.2.2]octan-5-yl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176724747

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile (CID 169182373) is 2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile is COc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2c1ccncc1.
What is the InChIKey of 2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is ZVTFOOPYLUEQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF2N6O2S/c1-35-25-32-20-17-21(36-9-8-34(24(17)33-25)11-4-6-31-7-5-11)18(26)16(19(20)28)12-2-3-14(27)22-15(12)13(10-29)23(30)37-22/h2-7H,8-9,30H2,1H3.
What are the key properties of 2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 536.95 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(8-chloro-6-fluoro-3-methoxy-13-pyridin-4-yl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 169182373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).