2-amino-4-(8-chloro-12-cyclobutyl-6-fluoro-3-propyl-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile

C28H25ClF2N4S — CID 169181822

IUPAC2-amino-4-(8-chloro-12-cyclobutyl-6-fluoro-3-propyl-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCCCc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)CCC(C1CCC1)C2
InChIInChI=1S/C28H25ClF2N4S/c1-2-4-20-34-19-11-14(13-5-3-6-13)7-8-16-22(19)26(35-20)25(31)23(24(16)29)15-9-10-18(30)27-21(15)17(12-32)28(33)36-27/h9-10,13-14H,2-8,11,33H2,1H3
InChIKeyMTGCGASHBFPHEL-UHFFFAOYSA-N
MW523.05 g/mol
LogP7.75
Rot. Bonds4

About 2-amino-4-(8-chloro-12-cyclobutyl-6-fluoro-3-propyl-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-(8-chloro-12-cyclobutyl-6-fluoro-3-propyl-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 169181822) has the molecular formula C28H25ClF2N4S and a molecular weight of 523.05 g/mol. Its IUPAC name is 2-amino-4-(8-chloro-12-cyclobutyl-6-fluoro-3-propyl-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(8-chloro-12-cyclobutyl-6-fluoro-3-propyl-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID169181822
Molecular FormulaC28H25ClF2N4S
Molecular Weight523.05 g/mol
Exact Mass522.15
IUPAC Name2-amino-4-(8-chloro-12-cyclobutyl-6-fluoro-3-propyl-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCCCc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)CCC(C1CCC1)C2
InChIInChI=1S/C28H25ClF2N4S/c1-2-4-20-34-19-11-14(13-5-3-6-13)7-8-16-22(19)26(35-20)25(31)23(24(16)29)15-9-10-18(30)27-21(15)17(12-32)28(33)36-27/h9-10,13-14H,2-8,11,33H2,1H3
InChIKeyMTGCGASHBFPHEL-UHFFFAOYSA-N
XLogP7.75
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-4-(8-chloro-12-cyclobutyl-6-fluoro-3-propyl-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-chloro-13-(1-ethenylpyrrolidin-3-yl)-3-ethyl-6-fluoro-4-azatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-2-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 169182767
2-amino-4-[(7R)-11-chloro-16-[2-[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]ethyl]-13-fluoro-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176919565
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-(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
2-amino-4-[6-chloro-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 171753971
2-amino-4-[6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 166165402
4-[8-chloro-13-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-3-ethyl-6-fluoro-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-7-fluoro-2-(methylamino)-1-benzothiophene-3-carbonitrile
CID 169182681
2-amino-4-[12-chloro-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-(methylamino)-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 170771744
2-amino-4-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 177090664
2-amino-4-[6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-(oxetan-3-ylmethylamino)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 169181593
2-amino-4-[5-chloro-7-[[(3S)-4-methylmorpholin-3-yl]methoxy]-1,3-dihydrofuro[3,4-f]quinolin-4-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 169202155
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(8-chloro-12-cyclobutyl-6-fluoro-3-propyl-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-(8-chloro-12-cyclobutyl-6-fluoro-3-propyl-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile (CID 169181822) is 2-amino-4-(8-chloro-12-cyclobutyl-6-fluoro-3-propyl-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(8-chloro-12-cyclobutyl-6-fluoro-3-propyl-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(8-chloro-12-cyclobutyl-6-fluoro-3-propyl-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile is CCCc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)CCC(C1CCC1)C2.
What is the InChIKey of 2-amino-4-(8-chloro-12-cyclobutyl-6-fluoro-3-propyl-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is MTGCGASHBFPHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N4S/c1-2-4-20-34-19-11-14(13-5-3-6-13)7-8-16-22(19)26(35-20)25(31)23(24(16)29)15-9-10-18(30)27-21(15)17(12-32)28(33)36-27/h9-10,13-14H,2-8,11,33H2,1H3.
What are the key properties of 2-amino-4-(8-chloro-12-cyclobutyl-6-fluoro-3-propyl-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-(8-chloro-12-cyclobutyl-6-fluoro-3-propyl-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 523.05 g/mol, XLogP of 7.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(8-chloro-12-cyclobutyl-6-fluoro-3-propyl-2,4-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 169181822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).