2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile

C30H23F4N7O3S — CID 176664406

IUPAC2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile
SMILESCOc1nc2c3c(c(C(F)(F)F)c(-c4cccc5sc(N)c(C#N)c45)c(F)c3n1)OC1COCC1N2C(C)c1cccnc1N
InChIInChI=1S/C30H23F4N7O3S/c1-12(13-6-4-8-38-26(13)36)41-16-10-43-11-17(16)44-25-21-24(39-29(42-2)40-28(21)41)23(31)20(22(25)30(32,33)34)14-5-3-7-18-19(14)15(9-35)27(37)45-18/h3-8,12,16-17H,10-11,37H2,1-2H3,(H2,36,38)
InChIKeySQGBBDKPRQKINT-UHFFFAOYSA-N
MW637.62 g/mol
LogP5.84
Rot. Bonds4

About 2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile

2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 176664406) has the molecular formula C30H23F4N7O3S and a molecular weight of 637.62 g/mol. Its IUPAC name is 2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile
PubChem CID176664406
Molecular FormulaC30H23F4N7O3S
Molecular Weight637.62 g/mol
Exact Mass637.15
IUPAC Name2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile
SMILESCOc1nc2c3c(c(C(F)(F)F)c(-c4cccc5sc(N)c(C#N)c45)c(F)c3n1)OC1COCC1N2C(C)c1cccnc1N
InChIInChI=1S/C30H23F4N7O3S/c1-12(13-6-4-8-38-26(13)36)41-16-10-43-11-17(16)44-25-21-24(39-29(42-2)40-28(21)41)23(31)20(22(25)30(32,33)34)14-5-3-7-18-19(14)15(9-35)27(37)45-18/h3-8,12,16-17H,10-11,37H2,1-2H3,(H2,36,38)
InChIKeySQGBBDKPRQKINT-UHFFFAOYSA-N
XLogP5.84
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.62
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-ethoxy-6-fluoro-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile
CID 177217112
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-[1-(2-amino-3-pyridinyl)ethyl]-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;2-methoxy-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole
CID 176664158
2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-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;(8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 177216886
2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-12-(1-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 177216946
2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-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;6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
CID 176663601
N-[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-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]-3-cyano-1-benzothiophen-2-yl]formamide;2-(2-fluorobutyl)pyrrolidine;methyl 2-amino-3-methylbutanoate
CID 176664409
2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-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 176664495
2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]-6-fluoro-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 176664211
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-[(2-amino-3-pyridinyl)methyl]-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;difluoromethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176663613
2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[2-[3,3-difluoropropyl(methyl)amino]butoxy]-6-fluoro-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 177217451

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile (CID 176664406) is 2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile is COc1nc2c3c(c(C(F)(F)F)c(-c4cccc5sc(N)c(C#N)c45)c(F)c3n1)OC1COCC1N2C(C)c1cccnc1N.
What is the InChIKey of 2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile?
The InChIKey is SQGBBDKPRQKINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F4N7O3S/c1-12(13-6-4-8-38-26(13)36)41-16-10-43-11-17(16)44-25-21-24(39-29(42-2)40-28(21)41)23(31)20(22(25)30(32,33)34)14-5-3-7-18-19(14)15(9-35)27(37)45-18/h3-8,12,16-17H,10-11,37H2,1-2H3,(H2,36,38).
What are the key properties of 2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile?
2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 637.62 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176664406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).