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

C34H36ClF2N7S — CID 169182681

IUPAC4-[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
SMILESC=C(/C=C/CN(C)C)N1CCC(N2CCCc3c(Cl)c(-c4ccc(F)c5sc(NC)c(C#N)c45)c(F)c4nc(CC)nc2c34)C1
InChIInChI=1S/C34H36ClF2N7S/c1-6-25-40-31-28-22(10-8-15-44(33(28)41-25)20-13-16-43(18-20)19(2)9-7-14-42(4)5)29(35)27(30(31)37)21-11-12-24(36)32-26(21)23(17-38)34(39-3)45-32/h7,9,11-12,20,39H,2,6,8,10,13-16,18H2,1,3-5H3/b9-7+
InChIKeyIYMYLMOWMBUMDO-VQHVLOKHSA-N
MW648.23 g/mol
LogP7.38
Rot. Bonds8

About 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

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 (PubChem CID 169182681) has the molecular formula C34H36ClF2N7S and a molecular weight of 648.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID169182681
Molecular FormulaC34H36ClF2N7S
Molecular Weight648.23 g/mol
Exact Mass647.24
IUPAC Name4-[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
SMILESC=C(/C=C/CN(C)C)N1CCC(N2CCCc3c(Cl)c(-c4ccc(F)c5sc(NC)c(C#N)c45)c(F)c4nc(CC)nc2c34)C1
InChIInChI=1S/C34H36ClF2N7S/c1-6-25-40-31-28-22(10-8-15-44(33(28)41-25)20-13-16-43(18-20)19(2)9-7-14-42(4)5)29(35)27(30(31)37)21-11-12-24(36)32-26(21)23(17-38)34(39-3)45-32/h7,9,11-12,20,39H,2,6,8,10,13-16,18H2,1,3-5H3/b9-7+
InChIKeyIYMYLMOWMBUMDO-VQHVLOKHSA-N
XLogP7.38
TPSA71.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.23
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-amino-4-[8-chloro-13-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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 176725023
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-(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
tert-butyl (4R,7S,8R)-12-chloro-13-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14,17-difluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
CID 176919803
tert-butyl 4-[5-chloro-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-(hydroxymethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3-propylpiperazine-1-carboxylate
CID 170287338
tert-butyl (4R,7S,8S)-11-chloro-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 176939409
4-[(13aS)-10-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile
CID 177366425
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-[8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[1-(2-methoxyacetyl)pyrrolidin-3-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 169181243
[3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid
CID 174188390
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-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile
CID 170260673

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C/CN(C)C)N1CCC(N2CCCc3c(Cl)c(-c4ccc(F)c5sc(NC)c(C#N)c45)c(F)c4nc(CC)nc2c34)C1.
What is the InChIKey of 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?
The InChIKey is IYMYLMOWMBUMDO-VQHVLOKHSA-N. The full InChI is InChI=1S/C34H36ClF2N7S/c1-6-25-40-31-28-22(10-8-15-44(33(28)41-25)20-13-16-43(18-20)19(2)9-7-14-42(4)5)29(35)27(30(31)37)21-11-12-24(36)32-26(21)23(17-38)34(39-3)45-32/h7,9,11-12,20,39H,2,6,8,10,13-16,18H2,1,3-5H3/b9-7+.
What are the key properties of 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?
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 has a molecular weight of 648.23 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169182681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).